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K4GaCl7

Alexandria ALEX

Alex-ID: agm006079477 · Space group: C2/m (#12)

Basic Information

Formula
K4GaCl7
Alex-ID
agm006079477
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
378.13
ų
Cell a
5.1048
Å
Cell b
9.8774
Å
Cell c
8.5619
Å
α angle
68.57
°
β angle
72.66
°
γ angle
75.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4GaCl7
K
4.00 · 33.3%
Ga
1.00 · 8.3%
Cl
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0860
eV/atom
Formation energy
-1.9826
eV/atom
Corrected total energy
-40.0062
eV
Raw total energy
-40.0062
eV

Electronic Structure

Indirect band gap
2.8522
eV
Direct band gap
2.8765
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2769
μB

Additional Information

Prototype ID

AB4C7_101_spg12

Decomposition

KGaCl4 KCl

Computed at

2023-08-13 06:52:59.838525

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: agm006079477).

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 agm006079477
data_agm006079477
_cell_length_a     5.10481
_cell_length_b     9.87744
_cell_length_c     8.56186
_cell_angle_alpha  68.57269
_cell_angle_beta   72.65568
_cell_angle_gamma  75.02441
_cell_volume       378.12994
_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 0.55271 0.25714 0.63744 1.00000
  K2 K 0.44729 0.74286 0.36256 1.00000
  K3 K 0.72148 0.68339 0.87364 1.00000
  K4 K 0.27852 0.31661 0.12636 1.00000
  Ga1 Ga 1.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.85352 0.00718 0.28579 1.00000
  Cl2 Cl 0.14648 0.99282 0.71421 1.00000
  Cl3 Cl 0.07497 0.74291 0.10714 1.00000
  Cl4 Cl 0.92503 0.25709 0.89286 1.00000
  Cl5 Cl 0.35138 0.55783 0.73942 1.00000
  Cl6 Cl 0.50000 0.00000 0.00000 1.00000
  Cl7 Cl 0.64862 0.44217 0.26058 1.00000
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