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TopoMat: a database of high-throughput first-principles calculations of topological materials

Gabriel Autes1, QuanSheng Wu1, Nicolas Mounet1, Oleg V. Yazyev1*

1 Institute of Physics, Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland; National Centre for Computational Design and Discovery of Novel Materials MARVEL,Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland

* Corresponding authors emails: oleg.yazyev@epfl.ch
DOI10.24435/materialscloud:2019.0019/v2 [version v2]

Publication date: May 21, 2019

How to cite this record

Gabriel Autes, QuanSheng Wu, Nicolas Mounet, Oleg V. Yazyev, TopoMat: a database of high-throughput first-principles calculations of topological materials, Materials Cloud Archive 2019.0019/v2 (2019), doi: 10.24435/materialscloud:2019.0019/v2.


We present a database of topological materials predicted from high-throughput first-principles calculations. The database contains electronic band structures and topological indices of 13628 materials calculated on experimental crystal structures taken from the Inorganic Crystal Structure Database (ICSD) and the Crystallography Open Database (COD). The calculations have been performed on non-magnetic phases taking into account the spin-orbit interactions using the Quantum ESPRESSO package. The Fu-Kane method and the Wannier charge center method implemented in the Z2pack code have been utilized to calculate the Z2 topological numbers of centrosymmetric and non-centrosymmetric materials, respectively. Over 4000 topologically non-trivial materials have been identified.


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MARVEL MARVEL/DD6 Topological materials Database TopoMat QUANTUM ESPRESSO Z2 topological number spin-orbit coupling topological insulators topological semimetals high-throughput screening