CrS5
Alexandria ALEXAlex-ID: agm005546480 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5_718_spg2
CrS9 CrS2
2023-05-29 08:22:53.936479
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005546480).
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 agm005546480
data_agm005546480
_cell_length_a 9.85037
_cell_length_b 4.59289
_cell_length_c 6.95443
_cell_angle_alpha 90.78537
_cell_angle_beta 95.76639
_cell_angle_gamma 63.36278
_cell_volume 279.63925
_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
Cr1 Cr 0.98652 0.58084 0.25194 1.00000
Cr2 Cr 0.01348 0.41916 0.74806 1.00000
S1 S 0.95512 0.07900 0.24714 1.00000
S2 S 0.04488 0.92100 0.75286 1.00000
S3 S 0.30660 0.88268 0.41847 1.00000
S4 S 0.62525 0.01099 0.82387 1.00000
S5 S 0.69340 0.11732 0.58153 1.00000
S6 S 0.37475 0.98901 0.17613 1.00000
S7 S 0.18735 0.36177 0.51743 1.00000
S8 S 0.81783 0.60316 0.96254 1.00000
S9 S 0.81265 0.63823 0.48257 1.00000
S10 S 0.18217 0.39684 0.03746 1.00000
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