BiTeS3
Alexandria ALEXAlex-ID: agm005758725 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_8819_spg14
TeS2 Bi2S3 Te
2023-07-06 00:40:52.978192
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005758725).
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 agm005758725
data_agm005758725
_cell_length_a 7.68586
_cell_length_b 8.97431
_cell_length_c 9.94701
_cell_angle_alpha 90.00000
_cell_angle_beta 119.44274
_cell_angle_gamma 90.00000
_cell_volume 597.48663
_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 0.10293 0.35626 0.17872 1.00000
Bi2 Bi 0.39707 0.85626 0.32128 1.00000
Bi3 Bi 0.89707 0.64374 0.82128 1.00000
Bi4 Bi 0.60293 0.14374 0.67872 1.00000
Te1 Te 0.49835 0.29553 0.05086 1.00000
Te2 Te 0.00165 0.79553 0.44914 1.00000
Te3 Te 0.50165 0.70447 0.94914 1.00000
Te4 Te 0.99835 0.20447 0.55086 1.00000
S1 S 0.73131 0.35057 0.55449 1.00000
S2 S 0.76869 0.85057 0.94551 1.00000
S3 S 0.26869 0.64943 0.44551 1.00000
S4 S 0.23131 0.14943 0.05449 1.00000
S5 S 0.20857 0.84160 0.78884 1.00000
S6 S 0.29143 0.34160 0.71116 1.00000
S7 S 0.79143 0.15840 0.21116 1.00000
S8 S 0.70857 0.65840 0.28884 1.00000
S9 S 0.26887 0.08401 0.43313 1.00000
S10 S 0.23113 0.58401 0.06687 1.00000
S11 S 0.73113 0.91599 0.56687 1.00000
S12 S 0.76887 0.41599 0.93313 1.00000
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