Cu2SbS4
Alexandria ALEXAlex-ID: agm003449869 · Space group: Cccm (#66)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_1474_spg66
CuS2 Sb2S3 CuS
2022-02-19 22:53:54.848599
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003449869).
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 agm003449869
data_agm003449869
_cell_length_a 5.16164
_cell_length_b 5.16164
_cell_length_c 10.59549
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 101.67407
_cell_volume 276.45190
_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 0.06378 0.77767 0.00000 1.00000
Cu2 Cu 0.93622 0.22233 0.00000 1.00000
Cu3 Cu 0.22233 0.93622 0.50000 1.00000
Cu4 Cu 0.77767 0.06378 0.50000 1.00000
Sb1 Sb 0.50000 0.50000 0.25000 1.00000
Sb2 Sb 0.50000 0.50000 0.75000 1.00000
S1 S 0.60692 0.84227 0.00000 1.00000
S2 S 0.39308 0.15773 0.00000 1.00000
S3 S 0.15773 0.39308 0.50000 1.00000
S4 S 0.84227 0.60692 0.50000 1.00000
S5 S 0.50000 0.00000 0.32918 1.00000
S6 S 0.00000 0.50000 0.17082 1.00000
S7 S 0.50000 0.00000 0.67082 1.00000
S8 S 0.00000 0.50000 0.82918 1.00000
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