CsS14I
Alexandria ALEXAlex-ID: agm005756740 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC14_131_spg74
CsS6I CsS10 S8I
2023-07-23 21:43:22.082504
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005756740).
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 agm005756740
data_agm005756740
_cell_length_a 12.64177
_cell_length_b 12.64177
_cell_length_c 12.64177
_cell_angle_alpha 144.91896
_cell_angle_beta 115.97466
_cell_angle_gamma 75.14856
_cell_volume 1023.28283
_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 0.00000 0.50000 0.00000 1.00000
Cs2 Cs 0.00000 0.00000 0.50000 1.00000
S1 S 0.68805 0.79723 0.89082 1.00000
S2 S 0.31195 0.20277 0.10918 1.00000
S3 S 0.40641 0.29723 0.10918 1.00000
S4 S 0.59359 0.70277 0.89082 1.00000
S5 S 0.90141 0.33920 0.56221 1.00000
S6 S 0.09859 0.66080 0.43779 1.00000
S7 S 0.27699 0.83920 0.43779 1.00000
S8 S 0.72301 0.16080 0.56221 1.00000
S9 S 0.28641 0.36262 0.92379 1.00000
S10 S 0.71359 0.63738 0.07621 1.00000
S11 S 0.93883 0.86262 0.07621 1.00000
S12 S 0.06117 0.13738 0.92379 1.00000
S13 S 0.73716 0.10187 0.97501 1.00000
S14 S 0.26284 0.23785 0.36471 1.00000
S15 S 0.62686 0.60187 0.36471 1.00000
S16 S 0.37314 0.73785 0.97501 1.00000
S17 S 0.26284 0.89813 0.02499 1.00000
S18 S 0.73716 0.76215 0.63529 1.00000
S19 S 0.37314 0.39813 0.63529 1.00000
S20 S 0.62686 0.26215 0.02499 1.00000
S21 S 0.32968 0.67919 0.21093 1.00000
S22 S 0.67032 0.88126 0.34951 1.00000
S23 S 0.96826 0.17919 0.34951 1.00000
S24 S 0.03174 0.38126 0.21093 1.00000
S25 S 0.67032 0.32081 0.78907 1.00000
S26 S 0.32968 0.11874 0.65049 1.00000
S27 S 0.03174 0.82081 0.65049 1.00000
S28 S 0.96826 0.61874 0.78907 1.00000
I1 I 0.62132 0.25000 0.37132 1.00000
I2 I 0.37868 0.75000 0.62868 1.00000
