BiTeS
Alexandria ALEXAlex-ID: agm005684069 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_10139_spg12
Bi2Te2S Bi2S3 Te
2023-06-18 12:19:55.442607
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005684069).
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 agm005684069
data_agm005684069
_cell_length_a 4.35303
_cell_length_b 5.78815
_cell_length_c 8.07875
_cell_angle_alpha 99.42903
_cell_angle_beta 105.63176
_cell_angle_gamma 89.96653
_cell_volume 193.17190
_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 0.17041 0.76298 0.34070 1.00000
Bi2 Bi 0.82959 0.23702 0.65930 1.00000
Te1 Te 0.47882 0.24004 0.95775 1.00000
Te2 Te 0.52118 0.75996 0.04225 1.00000
S1 S 0.79332 0.77840 0.58629 1.00000
S2 S 0.20668 0.22160 0.41371 1.00000
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