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K2GaCl6

Alexandria ALEX

Alex-ID: agm003486444 · Space group: Fm-3m (#225)

Basic Information

Formula
K2GaCl6
Alex-ID
agm003486444
Elements
3
Sites
18
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
493.24
ų
Cell a
7.0431
Å
Cell b
7.0432
Å
Cell c
9.9434
Å
α angle
90.00
°
β angle
90.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2GaCl6
K
4.00 · 22.2%
Ga
2.00 · 11.1%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1479
eV/atom
Formation energy
-1.6805
eV/atom
Corrected total energy
-55.7628
eV
Raw total energy
-55.7628
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
23.1450
Total magnetisation
0.0248
μB

Additional Information

Prototype ID

AB2C6_729_spg225

Decomposition

KCl3 KGaCl4 KCl

Computed at

2022-02-23 23:59:19.813922

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: agm003486444).

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 agm003486444
data_agm003486444
_cell_length_a     7.04314
_cell_length_b     7.04318
_cell_length_c     9.94336
_cell_angle_alpha  90.00000
_cell_angle_beta   90.40904
_cell_angle_gamma  90.00000
_cell_volume       493.23879
_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 0.99807 0.49998 0.74993 1.00000
  K2 K 0.50193 0.99998 0.75007 1.00000
  K3 K 0.49807 0.00002 0.24993 1.00000
  K4 K 0.00193 0.50002 0.25007 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.99702 0.00001 0.26123 1.00000
  Cl2 Cl 0.76179 0.76132 0.50094 1.00000
  Cl3 Cl 0.73873 0.73817 0.99904 1.00000
  Cl4 Cl 0.76127 0.23817 0.50096 1.00000
  Cl5 Cl 0.73821 0.26132 0.99906 1.00000
  Cl6 Cl 0.50298 0.50001 0.23877 1.00000
  Cl7 Cl 0.00298 0.99999 0.73877 1.00000
  Cl8 Cl 0.23821 0.23868 0.49906 1.00000
  Cl9 Cl 0.26127 0.26183 0.00096 1.00000
  Cl10 Cl 0.23873 0.76183 0.49904 1.00000
  Cl11 Cl 0.26179 0.73868 0.00094 1.00000
  Cl12 Cl 0.49702 0.49999 0.76123 1.00000
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