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KGaCl4

Alexandria ALEX

Alex-ID: agm005754145 · Space group: C2/m (#12)

Basic Information

Formula
KGaCl4
Alex-ID
agm005754145
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
194.39
ų
Cell a
5.4280
Å
Cell b
5.4208
Å
Cell c
7.0875
Å
α angle
75.12
°
β angle
75.08
°
γ angle
82.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KGaCl4
K
1.00 · 16.7%
Ga
1.00 · 16.7%
Cl
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2197
eV/atom
Formation energy
-1.6649
eV/atom
Corrected total energy
-19.1363
eV
Raw total energy
-19.1363
eV

Electronic Structure

Indirect band gap
2.5962
eV
Direct band gap
2.7672
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1587_spg8

Decomposition

KGaCl4

Computed at

2023-07-27 22:50:13.497576

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: agm005754145).

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 agm005754145
data_agm005754145
_cell_length_a     5.42802
_cell_length_b     5.42082
_cell_length_c     7.08746
_cell_angle_alpha  75.12301
_cell_angle_beta   75.08083
_cell_angle_gamma  82.91090
_cell_volume       194.39171
_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 0.50132 0.49727 0.99808 1.00000
  Ga1 Ga 0.00130 0.99725 0.49810 1.00000
  Cl1 Cl 0.37583 0.92466 0.28005 1.00000
  Cl2 Cl 0.62687 0.07003 0.71632 1.00000
  Cl3 Cl 0.07386 0.62277 0.71643 1.00000
  Cl4 Cl 0.92861 0.37175 0.27984 1.00000
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