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RESEARCH PAPER · Nature Chemistry · 2015

Prediction and accelerated laboratory discovery of previously unknown 18-electron ABX compounds

Romain Gautier, Xiuwen Zhang, Linhua Hu, Liping Yu, Yuyuan Lin, Tor Olav Sunde, Danbee Chon, Kenneth Reinhard Poeppelmeier, Alex Zunger

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Prediction and accelerated laboratory discovery of previously unknown 18-electron ABX compoundsOriginalAmerican Academy of Pediatrics. Committee on Adolescence. Contraception in adolescents.38An extended Tolerance Factor approach for organic–inorganic perovskites798The quest for new functionality73Design and discovery of a novel half-Heusler transparent hole conductor made of all-metallic heavy elements117A half century of density functional theory40Ferroelectricity from coupled cooperative Jahn-Teller distortions and octahedral rotations in ordered Ruddlesden-Popper manganates28Optimized Exchange and Correlation Semilocal Functional for the Calculation of Energies of Formation30Computational exploration of metal–organic frameworks: examples of advances in crystal structure predictions and electronic structure tuning8Research Update: Towards designed functionalities in oxide-based electronic materials30Prediction and Synthesis of Strain Tolerant RbCuTe Crystals Based on Rotation of One-Dimensional Nano Ribbons within a Three-Dimensional Inorganic Network10Ab initio prediction of crystalline phases and electronic properties of alloys and other compounds0Bandgap Tunability in Sb‐Alloyed BiVO4 Quaternary Oxides as Visible Light Absorbers for Solar Fuel Applications42Entropy-stabilized oxides3461Emergence of a few distinct structures from a single formal structure type during high-throughput screening for stable compounds: The case of RbCuS and RbCuSe10Intrinsic Transparent Conductors without Doping53Discovery of a ternary pseudobrookite phase in the earth-abundant Ti–Zn–O system12A novel p-type half-Heusler from high-throughput transport and defect calculations85Computational materials design of crystalline solids148Design of nitride semiconductors for solar energy conversion209Genetic engineering of inorganic functional modular materials13Materials chemistry toward electrochemical energy storage190Novel ternary sulfide thermoelectric materials from high throughput transport and defect calculations39Thermoelectric properties and high-temperature stability of the Ti 1−x V x CoSb 1−x Sn x half-Heusler alloys16Thermoelectric properties of half-Heusler ZrNiPb by using first principles calculations45Computational predictions of energy materials using density functional theory919Thermoelectric properties of half-Heusler topological insulators MPtBi (M = Sc, Y, La) induced by strain62Adaptive Strategies for Materials Design using Uncertainties222Sampling Polymorphs of Ionic Solids using Random Superlattices58Predicting density functional theory total energies and enthalpies of formation of metal-nonmetal compounds by linear regression108Pressure-induced stabilization of carbonic acid and other compounds in the C-H-O system1Synthesis of a mixed-valent tin nitride and considerations of its possible crystal structures41Perspective: Toward “synthesis by design”: Exploring atomic correlations during inorganic materials synthesis38Electronic structure and thermoelectric properties of Pb-based half-Heusler compounds: ABPb (A = Hf, Zr; B = Ni, Pd)50Competing Pathways for Nucleation of the Double Perovskite Structure in the Epitaxial Synthesis of La2MnNiO637Rational Co‐Design of Polymer Dielectrics for Energy Storage189A first-principles approach to half-Heusler thermoelectrics: Accelerated prediction and understanding of material properties85Engineering half-Heusler thermoelectric materials using Zintl chemistry502Combined Theoretical and Experimental Approach to the Discovery of Electrochemically Active Mixed Polyanionic Phosphatonitrates, AFePO4NO3 (A = NH4/Li, K)25Discovery of earth-abundant nitride semiconductors by computational screening and high-pressure synthesis287Dopants in Lanthanum Manganite: Insights from First-Principles Chemical Space Exploration13Topological phase transition in half-Heusler compounds HfIrX (X = As, Sb, Bi)27Classifying Crystal Structures of Binary Compounds AB through Cluster Resolution Feature Selection and Support Vector Machine Analysis94A general-purpose machine learning framework for predicting properties of inorganic materials1789Novel Stable Compounds in the C-H-O Ternary System at High Pressure40Ni substitution enhanced thermoelectric properties of ZrPd1−Ni Pb (x = 0,0.25,0.5,0.75,1)19Understanding decoupling mechanisms of liquid-mixture transport properties through regression analysis with structural perturbation1Computational Screening of All Stoichiometric Inorganic Materials177Search for the Mysterious SiTe—An Examination of the Binary Si–Te System Using First-Principles-Based Methods29Statistical inference and adaptive design for materials discovery124First-principles study the elastic constant, electronic structure and thermoelectric properties of Zr1−xHfxNiPb (x = 0, 0.25, 0.5, 0.75, 1)17Chapter 1 Discovery and Design of New Thermoelectric Materials2Structural stability, electronic structure, and novel transport properties with high thermoelectric performances of ZrIrX (X $=$ = As, Bi, and Sb)23Chemical Bonding Analysis as a Guide for the Preparation of New Compounds: The Case of VIrGe and HfPtGe27Chemical Bonding Analysis as a Guide for the Preparation of New Compounds: The Case of VIrGe and HfPtGe20Multi-fidelity machine learning models for accurate bandgap predictions of solids343Functionality-Directed Screening of Pb-Free Hybrid Organic–Inorganic Perovskites with Desired Intrinsic Photovoltaic Functionalities155Bismuth based half-Heusler alloys with giant thermoelectric figures of merit72Half-Heusler Alloys as Promising Thermoelectric Materials2Prediction of Fundamental Properties of Semiconductors and Materials Exploration Using First-Principles Calculations0Thermoelectric Properties of n-type ZrNiPb-Based Half-Heuslers86Lattice thermal conductivity of TixZryHf1−x−yNiSn half-Heusler alloys calculated from first principles: Key role of nature of phonon modes94Optimal experimental design for materials discovery70Magnetocaloric Behavior in Ternary Europium Indides EuT5In: Probing the Design Capability of First-Principles-Based Methods on the Multifaceted Magnetic Materials38TiPdSn: A half Heusler compound with high thermoelectric performance72Band alignment of semiconductors and insulators using dielectric-dependent hybrid functionals: Toward high-throughput evaluation85Natural off-stoichiometry causes carrier doping in half-Heusler filled tetrahedral structures85Learning from data to design functional materials without inversion symmetry95Solar fuels photoanode materials discovery by integrating high-throughput theory and experiment192Chemistry-Inspired Adaptable Framework Structures368Properties of half-Heusler compounds TaIrGe by using first-principles calculations23Exploration of thermoelectricity in ScRhTe and ZrPtPb Half Heusler compounds: A first principle study24Accelerated discovery of two crystal structure types in a complex inorganic phase field82Thermoelectrics and Materials Today Physics14On the possibility of thermoelectricity in half Heusler XRuSb (X = V, Nb, Ta) materials: A first principles prospective36A computational study of the optoelectronic and thermoelectric properties of HfIrX (X = As, Sb and Bi) in the cubic LiAlSi-type structure16Revealing the Nature of Bonding in Rare‐Earth Transition‐Metal Tellurides by Means of Methods Based on First Principles24Combined Computational and in Situ Experimental Search for Phases in an Open Ternary system, Ba–Ru–S9Design of Metastable Tin Titanium Nitride Semiconductor Alloys35Including crystal structure attributes in machine learning models of formation energies via Voronoi tessellations410Materials Screening for the Discovery of New Half-Heuslers: Machine Learning versus ab Initio Methods105Electronic structure, optical and thermoelectric properties of half-Heusler ZrIrX(X $=$ = As, Sb, Bi): a first principles study5Structural, electronic, mechanical, and thermoelectric properties of a novel half Heusler compound HfPtPb53High temperature thermoelectric performance of p-type TaRhSn half Heusler compound: A computational assessment33Ti based half Heusler compounds: A new on the screen with robustic thermoelectric performance44Revisiting the Si–Te System: SiTe2 Finally Found by Means of Experimental and Quantum-Chemical Techniques27Ab Initio Prediction of the Structural, Electronic, Elastic, and Thermoelectric Properties of Half-Heusler Ternary Compounds TiIrX (X = As and Sb)35Instilling defect tolerance in new compounds298Structural prediction of two-dimensional materials under strain25Comparison of approximations in density functional theory calculations: Energetics and structure of binary oxides140Giant thermoelectric performance of novel TaIrSn Half Heusler compound63The Next‐Generation of Nonlinear Optical Materials: Rb3Ba3Li2Al4B6O20F—Synthesis, Characterization, and Crystal Growth87Assessing the thermoelectric properties of ScRhTe half-heusler compound16High potential thermoelectric figure of merit in ternary La3Cu3X4 (X = P, As, Sb and Bi) compounds4Hole-doped cobalt-based Heusler phases as prospective high-performance high-temperature thermoelectrics10The Mineral Stützite: a Zintl-Phase or Polar Intermetallic? A Case Study Using Experimental and Quantum-Chemical Techniques23A case study of Fe 2 TaZ (Z = Al, Ga, In) Heusler alloys: hunt for half-metallic behavior and thermoelectricity33A valence balanced rule for discovery of 18-electron half-Heuslers with defects156Is zeroth order crystal structure prediction (CSP_0) coming to maturity? What should we aim for in an ideal crystal structure prediction code?102The Flexible Unit Structure Engine (FUSE) for probe structure-based composition prediction24Unravelling the magnetism, high spin polarization and thermoelectric efficiency of ZrFeSi half-Heusler21Materials 4.0: Materials big data enabled materials discovery170Thermoelectric and topological properties of half-Heusler compounds ZrIrX(As, Sb, Bi)29CsCu5Se3: A Copper-Rich Ternary Chalcogenide Semiconductor with Nearly Direct Band Gap for Photovoltaic Application41Revealing Tendencies in the Electronic Structures of Polar Intermetallic Compounds38Topological phase transition in the ternary half-Heusler alloy ZrIrBi39Design of ultra-thin shell structures in the stochastic post-buckling range using Bayesian machine learning and optimization89Ab initio Eliashberg Theory: Making Genuine Predictions of Superconducting Features109Mining Unexplored Chemistries for Phosphors for High-Color-Quality White-Light-Emitting Diodes136Computational Screening of Hydration Reactions for Thermal Energy Storage: New Materials and Design Rules69Computer predictions on Rh-based double perovskites with unusual electronic and magnetic properties13Study for material analogs of FeSb2 : Material design for thermoelectric materials14A general representation scheme for crystalline solids based on Voronoi-tessellation real feature values and atomic property data32Fermi-Level Characteristics of Potential Chalcogenide Superconductors27Inverse design in search of materials with target functionalities513Advances in thermoelectrics591Experimental search for high-temperature ferroelectric perovskites guided by two-step machine learning277Large thermoelectric power factor from crystal symmetry-protected non-bonding orbital in half-Heuslers171Thermoelectric and optical properties of half-Heusler compound TaCoSn: A first-principle study34The Crystal Orbital Hamilton Population (COHP) Method as a Tool to Visualize and Analyze Chemical Bonding in Intermetallic Compounds398Band Structures and Transport Properties of High-Performance Half-Heusler Thermoelectric Materials by First Principles66Design and exploration of semiconductors from first principles: A review of recent advances183A promising thermoelectric response of HfRhSb half Heusler compound at high temperature: A first principle study64Crystal Structure Prediction via Deep Learning355Assisting the Effective Design of Polar Iodates with Early Transition-Metal Oxide Fluoride Anions206Designing and Discovering a New Family of Semiconducting Quaternary Heusler Compounds Based on the 18-Electron Rule94Accelerating the discovery of insensitive high-energy-density materials by a materials genome approach411FeTaSb and FeMnTiSb as promising thermoelectric materials: An ab initio approach40First-principles study of elastic, electronic, thermodynamic, and thermoelectric transport properties of TaCoSn102Approaches to design inorganic semiconductors while maintaining structural motifs2Crystal structure prediction in the context of inverse materials design5Machine Learning Directed Search for Ultraincompressible, Superhard Materials317Combined computational and experimental investigation of the La 2 CuO 4– x S x (0 ≤ x ≤ 4) quaternary system9Efficiency of Generalized Regular k -point grids61Looking for new thermoelectric materials among the TMX intermetallics using high-throughput calculations25Exploring the impact of hydrostatic pressure on the structural, electronic and mechanical properties of ZrNiPb half-Heusler alloy: A DFT approach4The 2019 materials by design roadmap322Correlated materials design: prospects and challenges46Topological Insulators versus Topological Dirac Semimetals in Honeycomb Compounds53Incipient Metals: Functional Materials with a Unique Bonding Mechanism399Prediction of ideal triple degenerate points in HfIrAs and HfIrBi10Computational Design of Photovoltaic Materials4Quest for New Thermoelectric Materials2Rational Design of Polymer Dielectrics: An Application of Density Functional Theory and Machine Learning2Thermoelectric Properties of TiNiSn Half Heusler Alloy Obtained by Rapid Solidification and Sintering24Rapid Phase Screening via Hydride Route: A Discovery of K8–xZn18+3xSb1626Recent Advances in Thermoelectric Performance of Half-Heusler Compounds95Revealing the Spectrum of Unknown Layered Materials with Superhuman Predictive Abilities27High-throughput design of functional materials using materials genome approach7Theoretical design of multifunctional half-Heusler materials based on first-principles calculations7Machine-learning-accelerated high-throughput materials screening: Discovery of novel quaternary Heusler compounds117

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  10. Prediction and Synthesis of Strain Tolerant RbCuTe Crystals Based on Rotation of One-Dimensional Nano Ribbons within a Three-Dimensional Inorganic Network

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  12. Bandgap Tunability in Sb‐Alloyed BiVO4 Quaternary Oxides as Visible Light Absorbers for Solar Fuel Applications

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  13. Entropy-stabilized oxides

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  39. Discovery of earth-abundant nitride semiconductors by computational screening and high-pressure synthesis

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  40. Dopants in Lanthanum Manganite: Insights from First-Principles Chemical Space Exploration

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  44. Novel Stable Compounds in the C-H-O Ternary System at High Pressure

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  49. Statistical inference and adaptive design for materials discovery

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  50. First-principles study the elastic constant, electronic structure and thermoelectric properties of Zr1−xHfxNiPb (x = 0, 0.25, 0.5, 0.75, 1)

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