Cs3S22
Alexandria ALEXAlex-ID: agm007761145 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B22_3_spg87
CsS3 CsS10
2024-09-13 13:06:49.699458
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007761145).
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 agm007761145
data_agm007761145
_cell_length_a 12.07727
_cell_length_b 12.07727
_cell_length_c 9.38252
_cell_angle_alpha 68.50387
_cell_angle_beta 68.50387
_cell_angle_gamma 119.68137
_cell_volume 813.40450
_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 0.87645 0.17327 0.95796 1.00000
Cs2 Cs 0.17327 0.87645 0.95796 1.00000
Cs3 Cs 0.57709 0.57709 0.86924 1.00000
S1 S 0.11601 0.11601 0.03494 1.00000
S2 S 0.56719 0.33691 0.29077 1.00000
S3 S 0.93643 0.63182 0.77734 1.00000
S4 S 0.81578 0.44983 0.08287 1.00000
S5 S 0.33691 0.56719 0.29077 1.00000
S6 S 0.16462 0.52856 0.92315 1.00000
S7 S 0.72864 0.41807 0.65922 1.00000
S8 S 0.63182 0.93643 0.77734 1.00000
S9 S 0.88226 0.88226 0.30535 1.00000
S10 S 0.30833 0.11961 0.22807 1.00000
S11 S 0.11961 0.30833 0.22807 1.00000
S12 S 0.41807 0.72864 0.65922 1.00000
S13 S 0.94130 0.53563 0.63218 1.00000
S14 S 0.09909 0.38607 0.38337 1.00000
S15 S 0.38607 0.09909 0.38337 1.00000
S16 S 0.08998 0.08998 0.66361 1.00000
S17 S 0.52856 0.16462 0.92315 1.00000
S18 S 0.51207 0.51207 0.53085 1.00000
S19 S 0.53563 0.94130 0.63218 1.00000
S20 S 0.73619 0.73619 0.25336 1.00000
S21 S 0.05884 0.05884 0.48548 1.00000
S22 S 0.44983 0.81578 0.08287 1.00000
