Navigation

HEAS Data Platform · Materials Science Database

KSi2H9

Alexandria ALEX

Alex-ID: agm101802494 · Space group: P1 (#1)

Basic Information

Formula
KSi2H9
Alex-ID
agm101802494
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
131.71
ų
Cell a
4.6110
Å
Cell b
4.8724
Å
Cell c
6.5415
Å
α angle
109.95
°
β angle
74.62
°
γ angle
87.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSi2H9
K
1.00 · 8.3%
Si
2.00 · 16.7%
H
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0386
eV/atom
Formation energy
-0.1214
eV/atom
Corrected total energy
-42.5622
eV
Raw total energy
-42.5622
eV

Electronic Structure

Indirect band gap
3.2762
eV
Direct band gap
3.5705
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_717_spg8

Decomposition

SiH4 K2SiH6

Computed at

2025-05-29 09:56:04

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: agm101802494).

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 agm101802494
data_agm101802494
_cell_length_a     4.61105
_cell_length_b     4.87238
_cell_length_c     6.54154
_cell_angle_alpha  109.95280
_cell_angle_beta   74.62350
_cell_angle_gamma  87.43483
_cell_volume       131.70906
_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 0.89805 0.06436 0.92757 1.00000
  Si1 Si 0.15743 0.65516 0.28914 1.00000
  Si2 Si 0.41244 0.43185 0.63511 1.00000
  H1 H 0.33615 0.66729 0.49770 1.00000
  H2 H 0.88281 0.82057 0.48627 1.00000
  H3 H 0.99590 0.63489 0.10168 1.00000
  H4 H 0.40467 0.81505 0.20480 1.00000
  H5 H 0.65285 0.26303 0.41455 1.00000
  H6 H 0.47277 0.70930 0.80146 1.00000
  H7 H 0.47062 0.23205 0.76740 1.00000
  H8 H 0.08654 0.38174 0.65255 1.00000
  H9 H 0.22979 0.32469 0.22177 1.00000
Get direct link