Navigation

HEAS Data Platform · Materials Science Database

Cs(SiH3)2

Alexandria ALEX

Alex-ID: agm003499697 · Space group: C2/c (#15)

Basic Information

Formula
Cs(SiH3)2
Alex-ID
agm003499697
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
289.23
ų
Cell a
6.0177
Å
Cell b
7.9741
Å
Cell c
7.9741
Å
α angle
105.41
°
β angle
67.91
°
γ angle
67.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(SiH3)2
Cs
2.00 · 11.1%
Si
4.00 · 22.2%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0908
eV/atom
Formation energy
-0.0907
eV/atom
Corrected total energy
-63.9150
eV
Raw total energy
-63.9150
eV

Electronic Structure

Indirect band gap
0.8131
eV
Direct band gap
0.8242
eV
DOS at Fermi level
-0.0899
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1296_spg15

Decomposition

SiH4 Cs2SiH6 Si

Computed at

2022-02-24 21:40:47.922486

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: agm003499697).

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 agm003499697
data_agm003499697
_cell_length_a     6.01774
_cell_length_b     7.97408
_cell_length_c     7.97408
_cell_angle_alpha  105.41478
_cell_angle_beta   67.91111
_cell_angle_gamma  67.91111
_cell_volume       289.23268
_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 0.25000 0.15703 0.84297 1.00000
  Cs2 Cs 0.75000 0.84297 0.15703 1.00000
  Si1 Si 0.30198 0.67963 0.54772 1.00000
  Si2 Si 0.19802 0.45228 0.32037 1.00000
  Si3 Si 0.69802 0.32037 0.45228 1.00000
  Si4 Si 0.80198 0.54772 0.67963 1.00000
  H1 H 0.51541 0.74582 0.48204 1.00000
  H2 H 0.98459 0.51796 0.25418 1.00000
  H3 H 0.48459 0.25418 0.51796 1.00000
  H4 H 0.01541 0.48204 0.74582 1.00000
  H5 H 0.68698 0.77776 0.77962 1.00000
  H6 H 0.81302 0.22038 0.22224 1.00000
  H7 H 0.31302 0.22224 0.22038 1.00000
  H8 H 0.18698 0.77962 0.77776 1.00000
  H9 H 0.06870 0.85933 0.55418 1.00000
  H10 H 0.43130 0.44582 0.14067 1.00000
  H11 H 0.93130 0.14067 0.44582 1.00000
  H12 H 0.56870 0.55418 0.85933 1.00000
Get direct link