Bi(Te3Br)2
Alexandria ALEXAlex-ID: agm005774844 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_569_spg12
BiTeBr Te BiBr3
2023-07-06 12:07:25.764229
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005774844).
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 agm005774844
data_agm005774844
_cell_length_a 4.47837
_cell_length_b 9.16947
_cell_length_c 9.03400
_cell_angle_alpha 106.57034
_cell_angle_beta 103.44433
_cell_angle_gamma 104.95491
_cell_volume 324.21401
_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
Bi1 Bi 0.00000 0.00000 0.00000 1.00000
Te1 Te 0.84696 0.50206 0.20614 1.00000
Te2 Te 0.15304 0.49794 0.79386 1.00000
Te3 Te 0.67636 0.67029 0.67121 1.00000
Te4 Te 0.87082 0.21040 0.50441 1.00000
Te5 Te 0.12918 0.78960 0.49559 1.00000
Te6 Te 0.32364 0.32971 0.32879 1.00000
Br1 Br 0.49800 0.86848 0.13444 1.00000
Br2 Br 0.50200 0.13152 0.86556 1.00000
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