CsSr2SiS4Br
Alexandria ALEXAlex-ID: agm010875445 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2E4_11_spg14
Sr2SiS4 CsBr
2025-01-01 08:01:58
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010875445).
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 agm010875445
data_agm010875445
_cell_length_a 9.62182
_cell_length_b 8.53367
_cell_length_c 12.25936
_cell_angle_alpha 90.00000
_cell_angle_beta 91.10237
_cell_angle_gamma 90.00000
_cell_volume 1006.42279
_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 0.02077 0.91887 0.33047 1.00000
Cs2 Cs 0.97923 0.41887 0.16953 1.00000
Cs3 Cs 0.97923 0.08113 0.66953 1.00000
Cs4 Cs 0.02077 0.58113 0.83047 1.00000
Sr1 Sr 0.47805 0.90867 0.32517 1.00000
Sr2 Sr 0.52195 0.40867 0.17483 1.00000
Sr3 Sr 0.52195 0.09133 0.67483 1.00000
Sr4 Sr 0.47805 0.59133 0.82517 1.00000
Sr5 Sr 0.74902 0.90629 0.03069 1.00000
Sr6 Sr 0.25098 0.40629 0.46931 1.00000
Sr7 Sr 0.25098 0.09371 0.96931 1.00000
Sr8 Sr 0.74902 0.59371 0.53069 1.00000
Si1 Si 0.73097 0.19147 0.40202 1.00000
Si2 Si 0.26903 0.69147 0.09798 1.00000
Si3 Si 0.26903 0.80853 0.59798 1.00000
Si4 Si 0.73097 0.30853 0.90202 1.00000
S1 S 0.08288 0.81972 0.05834 1.00000
S2 S 0.91712 0.31972 0.44166 1.00000
S3 S 0.91712 0.18028 0.94166 1.00000
S4 S 0.08288 0.68028 0.55834 1.00000
S5 S 0.71033 0.13472 0.23119 1.00000
S6 S 0.28967 0.63472 0.26881 1.00000
S7 S 0.28967 0.86528 0.76881 1.00000
S8 S 0.71033 0.36528 0.73119 1.00000
S9 S 0.43969 0.84140 0.06085 1.00000
S10 S 0.56031 0.34140 0.43915 1.00000
S11 S 0.56031 0.15860 0.93915 1.00000
S12 S 0.43969 0.65860 0.56085 1.00000
S13 S 0.71007 0.97973 0.49391 1.00000
S14 S 0.28993 0.47973 0.00609 1.00000
S15 S 0.28993 0.02027 0.50609 1.00000
S16 S 0.71007 0.52027 0.99391 1.00000
Br1 Br 0.27965 0.17643 0.22796 1.00000
Br2 Br 0.72035 0.67643 0.27204 1.00000
Br3 Br 0.72035 0.82357 0.77204 1.00000
Br4 Br 0.27965 0.32357 0.72796 1.00000
