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K4H3Cl4

Alexandria ALEX

Alex-ID: agm005706206 · Space group: Cm (#8)

Basic Information

Formula
K4H3Cl4
Alex-ID
agm005706206
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
315.24
ų
Cell a
5.7895
Å
Cell b
5.1928
Å
Cell c
12.6327
Å
α angle
90.00
°
β angle
90.01
°
γ angle
123.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4H3Cl4
K
4.00 · 36.4%
H
3.00 · 27.3%
Cl
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2257
eV/atom
Formation energy
-1.4411
eV/atom
Corrected total energy
-34.9960
eV
Raw total energy
-34.9959
eV

Electronic Structure

Indirect band gap
2.1995
eV
Direct band gap
2.6194
eV
DOS at Fermi level
0.0000
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

A3B4C4_164_spg8

Decomposition

KH6Cl KCl

Computed at

2023-06-29 21:09:41.136098

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: agm005706206).

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 agm005706206
data_agm005706206
_cell_length_a     5.78946
_cell_length_b     5.19278
_cell_length_c     12.63269
_cell_angle_alpha  89.99761
_cell_angle_beta   90.00878
_cell_angle_gamma  123.89611
_cell_volume       315.23727
_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 0.66925 0.33811 0.75571 1.00000
  K2 K 0.66736 0.33495 0.25486 1.00000
  K3 K 0.03031 0.06045 0.50678 1.00000
  K4 K 0.03355 0.06748 0.00597 1.00000
  H1 H 0.29127 0.58254 0.19109 1.00000
  H2 H 0.32034 0.63942 0.86031 1.00000
  H3 H 0.38201 0.76546 0.90193 1.00000
  Cl1 Cl 0.66851 0.33681 0.50519 1.00000
  Cl2 Cl 0.67226 0.34479 0.00699 1.00000
  Cl3 Cl 0.03080 0.06116 0.75342 1.00000
  Cl4 Cl 0.03282 0.06580 0.25775 1.00000
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