Ba6TeAs2Br3
Alexandria ALEXAlex-ID: agm004596902 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_28_spg12
Ba6TeAs2Br3
2022-06-26 06:52:28.386230
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004596902).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
3D Crystal Structure Rendering
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm004596902
data_agm004596902
_cell_length_a 4.83214
_cell_length_b 9.70232
_cell_length_c 10.79464
_cell_angle_alpha 102.47094
_cell_angle_beta 102.93357
_cell_angle_gamma 90.00000
_cell_volume 480.98556
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba1 Ba 0.33206 0.89069 0.66412 1.00000
Ba2 Ba 0.67384 0.56667 0.34769 1.00000
Ba3 Ba 0.66794 0.10931 0.33588 1.00000
Ba4 Ba 0.00994 0.25398 0.01989 1.00000
Ba5 Ba 0.99006 0.74602 0.98011 1.00000
Ba6 Ba 0.32616 0.43333 0.65231 1.00000
Te1 Te 0.50000 0.00000 0.00000 1.00000
As1 As 0.83346 0.66650 0.66692 1.00000
As2 As 0.16654 0.33350 0.33308 1.00000
Br1 Br 0.50000 0.50000 0.00000 1.00000
Br2 Br 0.83559 0.16573 0.67117 1.00000
Br3 Br 0.16441 0.83427 0.32883 1.00000
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