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KSi(HCl4)2

Alexandria ALEX

Alex-ID: agm004909271 · Space group: P-1 (#2)

Basic Information

Formula
KSi(HCl4)2
Alex-ID
agm004909271
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
342.26
ų
Cell a
6.5482
Å
Cell b
7.2435
Å
Cell c
8.6941
Å
α angle
91.79
°
β angle
81.10
°
γ angle
122.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSi(HCl4)2
K
1.00 · 8.3%
Si
1.00 · 8.3%
H
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1637
eV/atom
Formation energy
-1.2809
eV/atom
Corrected total energy
-38.4069
eV
Raw total energy
-38.4069
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0294
eV
DOS at Fermi level
10.3622
Total magnetisation
1.1419
μB

Additional Information

Prototype ID

ABC2D8_645_spg2

Decomposition

KH2Cl3 KCl3 SiCl4 HCl

Computed at

2023-03-28 16:52:03.844912

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: agm004909271).

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 agm004909271
data_agm004909271
_cell_length_a     6.54821
_cell_length_b     7.24352
_cell_length_c     8.69406
_cell_angle_alpha  91.79003
_cell_angle_beta   81.09539
_cell_angle_gamma  122.67389
_cell_volume       342.25845
_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 0.00000 0.50000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  H1 H 0.53684 0.28083 0.71188 1.00000
  H2 H 0.46316 0.71917 0.28812 1.00000
  Cl1 Cl 0.01674 0.79182 0.17256 1.00000
  Cl2 Cl 0.59478 0.77438 0.03038 1.00000
  Cl3 Cl 0.96112 0.19827 0.18711 1.00000
  Cl4 Cl 0.98326 0.20818 0.82744 1.00000
  Cl5 Cl 0.40522 0.22562 0.96962 1.00000
  Cl6 Cl 0.03888 0.80173 0.81289 1.00000
  Cl7 Cl 0.39128 0.68966 0.43980 1.00000
  Cl8 Cl 0.60872 0.31034 0.56020 1.00000
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