Cs5(SeS6)2
Alexandria ALEXAlex-ID: agm005647419 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B5C12_505_spg2
CsSe4 CsS3 Cs2S5
2023-06-26 15:16:26.236466
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005647419).
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 agm005647419
data_agm005647419
_cell_length_a 9.87764
_cell_length_b 8.73538
_cell_length_c 12.89122
_cell_angle_alpha 123.19636
_cell_angle_beta 110.56828
_cell_angle_gamma 93.59159
_cell_volume 824.00231
_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 0.59271 0.33436 0.23203 1.00000
Cs2 Cs 0.72549 0.99700 0.46529 1.00000
Cs3 Cs 0.00000 0.50000 0.00000 1.00000
Cs4 Cs 0.27451 0.00300 0.53471 1.00000
Cs5 Cs 0.40729 0.66564 0.76797 1.00000
Se1 Se 0.43084 0.82511 0.11226 1.00000
Se2 Se 0.56916 0.17489 0.88774 1.00000
S1 S 0.10741 0.36646 0.29876 1.00000
S2 S 0.99684 0.55855 0.39265 1.00000
S3 S 0.33465 0.52654 0.39089 1.00000
S4 S 0.89576 0.65726 0.28286 1.00000
S5 S 0.36418 0.63414 0.28957 1.00000
S6 S 0.42765 0.35685 0.94318 1.00000
S7 S 0.57235 0.64315 0.05682 1.00000
S8 S 0.10424 0.34274 0.71714 1.00000
S9 S 0.63582 0.36586 0.71043 1.00000
S10 S 0.00316 0.44145 0.60735 1.00000
S11 S 0.66535 0.47346 0.60911 1.00000
S12 S 0.89259 0.63354 0.70124 1.00000
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