CsSiH5
Alexandria ALEXAlex-ID: agm005779242 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5_644_spg74
SiH4 Cs2SiH6
2023-07-10 02:01:16.531763
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005779242).
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 agm005779242
data_agm005779242
_cell_length_a 6.74438
_cell_length_b 6.74438
_cell_length_c 6.74526
_cell_angle_alpha 85.83080
_cell_angle_beta 133.57135
_cell_angle_gamma 112.54223
_cell_volume 196.72159
_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 0.46404 0.71435 0.17843 1.00000
Cs2 Cs 0.46407 0.21439 0.67843 1.00000
Si1 Si 0.04967 0.04944 0.92878 1.00000
Si2 Si 0.87934 0.37910 0.42878 1.00000
H1 H 0.12252 0.90849 0.14258 1.00000
H2 H 0.69425 0.91105 0.71177 1.00000
H3 H 0.23409 0.52006 0.64258 1.00000
H4 H 0.84648 0.19097 0.27393 1.00000
H5 H 0.96778 0.21574 0.68057 1.00000
H6 H 0.80073 0.51752 0.21177 1.00000
H7 H 0.08296 0.92745 0.77393 1.00000
H8 H 0.84638 0.50109 0.58394 1.00000
H9 H 0.46482 0.21278 0.18057 1.00000
H10 H 0.08286 0.23757 0.08394 1.00000
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