Cu2SBr
Alexandria ALEXAlex-ID: agm005646622 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_9057_spg14
Cu3S2 Cu3Br4 Cu3S2Br
2023-07-13 16:52:19.756460
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005646622).
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 agm005646622
data_agm005646622
_cell_length_a 6.86541
_cell_length_b 6.58385
_cell_length_c 7.59290
_cell_angle_alpha 90.00000
_cell_angle_beta 89.82928
_cell_angle_gamma 90.00002
_cell_volume 343.20386
_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 0.62982 0.61287 0.24557 1.00000
Cu2 Cu 0.20385 0.82648 0.01048 1.00000
Cu3 Cu 0.37018 0.11287 0.25443 1.00000
Cu4 Cu 0.37018 0.38713 0.75443 1.00000
Cu5 Cu 0.79615 0.17352 0.98952 1.00000
Cu6 Cu 0.79615 0.32648 0.48952 1.00000
Cu7 Cu 0.20385 0.67352 0.51048 1.00000
Cu8 Cu 0.62982 0.88713 0.74557 1.00000
S1 S 0.65069 0.27636 0.23299 1.00000
S2 S 0.34931 0.77636 0.26701 1.00000
S3 S 0.34931 0.72364 0.76701 1.00000
S4 S 0.65069 0.22364 0.73299 1.00000
Br1 Br 0.84201 0.76722 0.00942 1.00000
Br2 Br 0.84201 0.73278 0.50942 1.00000
Br3 Br 0.15799 0.23278 0.99058 1.00000
Br4 Br 0.15799 0.26722 0.49058 1.00000
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