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KSiH4

Alexandria ALEX

Alex-ID: agm005771398 · Space group: Immm (#71)

Basic Information

Formula
KSiH4
Alex-ID
agm005771398
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
70.00
ų
Cell a
3.1217
Å
Cell b
5.0436
Å
Cell c
5.0435
Å
α angle
72.72
°
β angle
71.98
°
γ angle
71.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSiH4
K
1.00 · 16.7%
Si
1.00 · 16.7%
H
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2398
eV/atom
Formation energy
0.0195
eV/atom
Corrected total energy
-19.3672
eV
Raw total energy
-19.3672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
1.1672
Total magnetisation
0.0754
μB

Additional Information

Prototype ID

ABC4_2546_spg71

Decomposition

SiH4 K2SiH6 Si

Computed at

2023-07-10 18:15:06.794143

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: agm005771398).

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 agm005771398
data_agm005771398
_cell_length_a     3.12175
_cell_length_b     5.04357
_cell_length_c     5.04349
_cell_angle_alpha  72.71601
_cell_angle_beta   71.97869
_cell_angle_gamma  71.97924
_cell_volume       70.00494
_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
  K1 K 0.00195 0.50269 0.49868 1.00000
  Si1 Si 0.50186 0.00270 0.99869 1.00000
  H1 H 0.64963 0.03895 0.66684 1.00000
  H2 H 0.35407 0.96660 0.33046 1.00000
  H3 H 0.35405 0.33447 0.96258 1.00000
  H4 H 0.64962 0.67086 0.03495 1.00000
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