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KSiH5

Alexandria ALEX

Alex-ID: agm007357533 · Space group: Ima2 (#46)

Basic Information

Formula
KSiH5
Alex-ID
agm007357533
Elements
3
Sites
14
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
165.14
ų
Cell a
6.3452
Å
Cell b
6.3452
Å
Cell c
6.3452
Å
α angle
134.19
°
β angle
88.69
°
γ angle
109.01
°

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
0.0319
eV/atom
Formation energy
-0.1740
eV/atom
Corrected total energy
-47.8842
eV
Raw total energy
-47.8842
eV

Electronic Structure

Indirect band gap
2.5727
eV
Direct band gap
2.9957
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_644_spg74

Decomposition

SiH4 K2SiH6

Computed at

2024-02-08 20:36:08

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: agm007357533).

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 agm007357533
data_agm007357533
_cell_length_a     6.34520
_cell_length_b     6.34520
_cell_length_c     6.34520
_cell_angle_alpha  134.18987
_cell_angle_beta   88.69276
_cell_angle_gamma  109.01256
_cell_volume       165.13718
_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 0.00000 0.66956 0.66956 1.00000
  K2 K 0.50000 0.66956 0.16956 1.00000
  Si1 Si 0.84097 0.27269 0.93171 1.00000
  Si2 Si 0.15903 0.09074 0.43171 1.00000
  H1 H 0.04543 0.31345 0.10819 1.00000
  H2 H 0.96793 0.69882 0.23089 1.00000
  H3 H 0.29475 0.06277 0.60819 1.00000
  H4 H 0.70525 0.31345 0.76802 1.00000
  H5 H 0.27240 0.94036 0.16796 1.00000
  H6 H 0.03207 0.26296 0.73089 1.00000
  H7 H 0.95457 0.06277 0.26802 1.00000
  H8 H 0.32652 0.45048 0.62396 1.00000
  H9 H 0.72760 0.89555 0.66796 1.00000
  H10 H 0.67348 0.29743 0.12396 1.00000
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