CsZrPS5
Alexandria ALEXAlex-ID: agm018925554 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD5_65_spg12
CsZrPS5
2024-12-09 11:30:29
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm018925554).
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 agm018925554
data_agm018925554
_cell_length_a 10.29208
_cell_length_b 10.29208
_cell_length_c 7.43937
_cell_angle_alpha 76.42718
_cell_angle_beta 103.57282
_cell_angle_gamma 136.48399
_cell_volume 524.99521
_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
Cs1 Cs 0.25402 0.74598 0.75734 1.00000
Cs2 Cs 0.74598 0.25402 0.24266 1.00000
Zr1 Zr 0.27460 0.27460 0.00000 1.00000
Zr2 Zr 0.72540 0.72540 0.00000 1.00000
P1 P 0.13610 0.86390 0.20115 1.00000
P2 P 0.86390 0.13610 0.79885 1.00000
S1 S 0.87805 0.68506 0.30765 1.00000
S2 S 0.44564 0.55436 0.15682 1.00000
S3 S 0.91863 0.08137 0.08209 1.00000
S4 S 0.08137 0.91863 0.91791 1.00000
S5 S 0.31494 0.12195 0.30765 1.00000
S6 S 0.75687 0.24313 0.75280 1.00000
S7 S 0.55436 0.44564 0.84318 1.00000
S8 S 0.24313 0.75687 0.24720 1.00000
S9 S 0.68506 0.87805 0.69235 1.00000
S10 S 0.12195 0.31494 0.69235 1.00000
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