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CsSiH5

Alexandria ALEX

Alex-ID: agm005779242 · Space group: Imma (#74)

Basic Information

Formula
CsSiH5
Alex-ID
agm005779242
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
196.72
ų
Cell a
6.7444
Å
Cell b
6.7444
Å
Cell c
6.7453
Å
α angle
85.83
°
β angle
133.57
°
γ angle
112.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSiH5
Cs
2.00 · 14.3%
Si
2.00 · 14.3%
H
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0304
eV/atom
Formation energy
-0.1859
eV/atom
Corrected total energy
-47.5585
eV
Raw total energy
-47.5585
eV

Electronic Structure

Indirect band gap
2.2844
eV
Direct band gap
2.4985
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_644_spg74

Decomposition

SiH4 Cs2SiH6

Computed at

2023-07-10 02:01:16.531763

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005779242).

Reference

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

BibTeX
@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…

Style: Ball & Stick
Raw CIF Data
# 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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