TiCuS4
Alexandria ALEXAlex-ID: agm005285547 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_277_spg74
CuS TiS3
2023-05-06 10:47:04.948463
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005285547).
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
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# CIF generated by HEAS from Alexandria entry agm005285547
data_agm005285547
_cell_length_a 6.92437
_cell_length_b 6.92437
_cell_length_c 6.92437
_cell_angle_alpha 118.48358
_cell_angle_beta 120.19999
_cell_angle_gamma 91.15019
_cell_volume 236.98046
_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
Ti1 Ti 0.00000 0.00000 0.00000 1.00000
Ti2 Ti 0.50000 0.00000 0.50000 1.00000
Cu1 Cu 0.88195 0.63195 0.25000 1.00000
Cu2 Cu 0.11805 0.36805 0.75000 1.00000
S1 S 0.27649 0.75746 0.51903 1.00000
S2 S 0.73843 0.75746 0.98097 1.00000
S3 S 0.75079 0.76280 0.51201 1.00000
S4 S 0.75079 0.23878 0.98799 1.00000
S5 S 0.72351 0.24254 0.48097 1.00000
S6 S 0.26157 0.24254 0.01903 1.00000
S7 S 0.24921 0.23720 0.48799 1.00000
S8 S 0.24921 0.76122 0.01201 1.00000
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