Cu3Bi2S4Br
Alexandria ALEXAlex-ID: agm005231018 · Space group: P2_12_12_1 (#19)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D4_126_spg19
Cu3S2 BiSBr Cu Bi2S3
2024-10-08 19:32:23
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005231018).
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 agm005231018
data_agm005231018
_cell_length_a 4.08612
_cell_length_b 10.46068
_cell_length_c 21.26530
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 908.95512
_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
Cu1 Cu 0.36144 0.37678 0.11981 1.00000
Cu2 Cu 0.86144 0.62322 0.38019 1.00000
Cu3 Cu 0.63856 0.12322 0.61981 1.00000
Cu4 Cu 0.13856 0.87678 0.88019 1.00000
Cu5 Cu 0.26125 0.76762 0.03387 1.00000
Cu6 Cu 0.76125 0.23238 0.46613 1.00000
Cu7 Cu 0.73875 0.73238 0.53387 1.00000
Cu8 Cu 0.23875 0.26762 0.96613 1.00000
Cu9 Cu 0.94767 0.46548 0.04001 1.00000
Cu10 Cu 0.44767 0.53452 0.45999 1.00000
Cu11 Cu 0.05233 0.03452 0.54001 1.00000
Cu12 Cu 0.55233 0.96548 0.95999 1.00000
Bi1 Bi 0.74985 0.06062 0.12485 1.00000
Bi2 Bi 0.24985 0.93938 0.37515 1.00000
Bi3 Bi 0.25015 0.43938 0.62485 1.00000
Bi4 Bi 0.75015 0.56062 0.87515 1.00000
Bi5 Bi 0.78480 0.63591 0.19682 1.00000
Bi6 Bi 0.28480 0.36409 0.30318 1.00000
Bi7 Bi 0.21520 0.86409 0.69682 1.00000
Bi8 Bi 0.71520 0.13591 0.80318 1.00000
S1 S 0.25557 0.19276 0.07007 1.00000
S2 S 0.75557 0.80724 0.42993 1.00000
S3 S 0.74443 0.30724 0.57007 1.00000
S4 S 0.24443 0.69276 0.92993 1.00000
S5 S 0.21947 0.59036 0.10364 1.00000
S6 S 0.71947 0.40964 0.39636 1.00000
S7 S 0.78053 0.90964 0.60364 1.00000
S8 S 0.28053 0.09036 0.89636 1.00000
S9 S 0.71386 0.38444 0.20572 1.00000
S10 S 0.21386 0.61556 0.29428 1.00000
S11 S 0.28614 0.11556 0.70572 1.00000
S12 S 0.78614 0.88444 0.79428 1.00000
S13 S 0.76126 0.87474 0.04234 1.00000
S14 S 0.26126 0.12526 0.45766 1.00000
S15 S 0.23874 0.62526 0.54234 1.00000
S16 S 0.73874 0.37474 0.95766 1.00000
Br1 Br 0.24348 0.89045 0.19834 1.00000
Br2 Br 0.74348 0.10955 0.30166 1.00000
Br3 Br 0.75652 0.60955 0.69834 1.00000
Br4 Br 0.25652 0.39045 0.80166 1.00000
