KZrPS5
Alexandria ALEXAlex-ID: agm018819836 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD5_65_spg12
K2PS3 ZrS2 ZrS3 Zr(PS3)2
2024-12-20 08:25:58
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm018819836).
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 agm018819836
data_agm018819836
_cell_length_a 6.63719
_cell_length_b 7.55320
_cell_length_c 9.91919
_cell_angle_alpha 112.29814
_cell_angle_beta 97.36923
_cell_angle_gamma 90.07052
_cell_volume 455.60898
_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
K1 K 0.73878 0.72799 0.45477 1.00000
K2 K 0.26122 0.27201 0.54523 1.00000
Zr1 Zr 0.50006 0.27319 0.00018 1.00000
Zr2 Zr 0.49994 0.72681 0.99982 1.00000
P1 P 0.29117 0.86528 0.72977 1.00000
P2 P 0.70883 0.13472 0.27023 1.00000
S1 S 0.17060 0.68770 0.81775 1.00000
S2 S 0.31788 0.55985 0.12035 1.00000
S3 S 0.40071 0.08801 0.17717 1.00000
S4 S 0.59929 0.91199 0.82283 1.00000
S5 S 0.17035 0.13003 0.81848 1.00000
S6 S 0.74716 0.24354 0.48960 1.00000
S7 S 0.68212 0.44015 0.87965 1.00000
S8 S 0.25284 0.75646 0.51040 1.00000
S9 S 0.82965 0.86997 0.18152 1.00000
S10 S 0.82940 0.31230 0.18225 1.00000
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