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KSiH5

Alexandria ALEX

Alex-ID: agm005779246 · Space group: C2/c (#15)

Basic Information

Formula
KSiH5
Alex-ID
agm005779246
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
160.54
ų
Cell a
8.7404
Å
Cell b
8.7404
Å
Cell c
8.6822
Å
α angle
135.67
°
β angle
135.67
°
γ angle
84.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSiH5
K
2.00 · 14.3%
Si
2.00 · 14.3%
H
10.00 · 71.4%

Energy & Stability

Energy above hull
0.2360
eV/atom
Formation energy
0.0301
eV/atom
Corrected total energy
-45.0265
eV
Raw total energy
-45.0265
eV

Electronic Structure

Indirect band gap
0.5039
eV
Direct band gap
0.5156
eV
DOS at Fermi level
-0.0124
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_645_spg15

Decomposition

SiH4 K2SiH6

Computed at

2023-07-10 01:14:54.017599

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: agm005779246).

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 agm005779246
data_agm005779246
_cell_length_a     8.74044
_cell_length_b     8.74045
_cell_length_c     8.68220
_cell_angle_alpha  135.67223
_cell_angle_beta   135.67221
_cell_angle_gamma  84.97015
_cell_volume       160.53872
_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 0.91789 0.58211 0.25000 1.00000
  K2 K 0.08211 0.41789 0.75000 1.00000
  Si1 Si 1.00000 0.00000 0.00000 1.00000
  Si2 Si 0.50000 0.50000 0.50000 1.00000
  H1 H 0.20217 0.92973 0.11513 1.00000
  H2 H 0.99101 0.91378 0.26706 1.00000
  H3 H 0.42973 0.70217 0.61513 1.00000
  H4 H 0.70283 0.79717 0.25000 1.00000
  H5 H 0.58622 0.50899 0.23294 1.00000
  H6 H 0.41378 0.49101 0.76706 1.00000
  H7 H 0.29717 0.20283 0.75000 1.00000
  H8 H 0.57027 0.29783 0.38487 1.00000
  H9 H 0.00899 0.08622 0.73294 1.00000
  H10 H 0.79784 0.07027 0.88487 1.00000
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