CsScP2S7
Alexandria ALEXAlex-ID: agm021673232 · Space group: C2 (#5)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D7_19_spg5
CsScP2S7
2024-10-01 22:58:10.562916
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm021673232).
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 agm021673232
data_agm021673232
_cell_length_a 6.67677
_cell_length_b 6.67677
_cell_length_c 7.33216
_cell_angle_alpha 82.47906
_cell_angle_beta 82.47906
_cell_angle_gamma 97.45542
_cell_volume 317.65438
_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 0.08148 0.91852 0.50000 1.00000
Sc1 Sc 0.56251 0.43749 0.00000 1.00000
P1 P 0.11409 0.28932 0.92015 1.00000
P2 P 0.71068 0.88591 0.07985 1.00000
S1 S 0.37771 0.30903 0.74060 1.00000
S2 S 0.69097 0.62229 0.25940 1.00000
S3 S 0.58904 0.81865 0.85204 1.00000
S4 S 0.18135 0.41096 0.14796 1.00000
S5 S 0.03812 0.96188 0.00000 1.00000
S6 S 0.89679 0.39783 0.78191 1.00000
S7 S 0.60217 0.10321 0.21809 1.00000
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