ICAMS / Interdisciplinary Centre for Advanced Materials Simulation
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Structure map for crystal-structure prediction of sp-d valent compounds

Date: 17.03.2015
Place: DPG Spring Meeting 2015, Berlin, Germany

Arthur Bialon
Thomas Hammerschmidt
Ralf Drautz

The prediction of the crystal structure of a material from only its chemical composition is one of the key challenges of materials design. We present a three-dimensional structure map based on experimental data for compounds that contain sp-block elements and transition metals. The map predicts the correct crystal structure with a probability of 86% and has a confidence of 98% that the correct crystal structure is among a candidate list of three crystal structures. The three order parameters of the structure map are physically intuitive functions of the number of valence electrons, atomic volume and electro-negativity of the constituent elements. We test the structure map against standard density functional theory calculations for 1:1 sp-d-valent compounds and demonstrate that our three-parameter model has a comparable predictive ability. We show that the structure map can be applied to off-stoichiometric compounds and extended to ternary crystal-structure prototypes.

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