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KRb2GaCl4

Alexandria ALEX

Alex-ID: agm004861802 · Space group: P2/m (#10)

Basic Information

Formula
KRb2GaCl4
Alex-ID
agm004861802
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
270.36
ų
Cell a
4.5854
Å
Cell b
7.9100
Å
Cell c
7.9095
Å
α angle
70.46
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb2GaCl4
K
1.00 · 12.5%
Rb
2.00 · 25.0%
Ga
1.00 · 12.5%
Cl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0601
eV/atom
Formation energy
-1.9182
eV/atom
Corrected total energy
-26.4280
eV
Raw total energy
-26.4280
eV

Electronic Structure

Indirect band gap
3.7075
eV
Direct band gap
3.8246
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

RbGaCl3 RbCl KCl Ga

Computed at

2022-07-13 13:20:53.696311

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: agm004861802).

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 agm004861802
data_agm004861802
_cell_length_a     4.58541
_cell_length_b     7.91000
_cell_length_c     7.90950
_cell_angle_alpha  70.45853
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99968
_cell_volume       270.35754
_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 0.49999 0.50000 1.00000
  Rb1 Rb 0.00000 0.00000 1.00000 1.00000
  Rb2 Rb 0.50000 0.00000 0.50000 1.00000
  Ga1 Ga 0.50000 0.50000 1.00000 1.00000
  Cl1 Cl 0.00000 0.73112 0.76039 1.00000
  Cl2 Cl 1.00000 0.26889 0.23961 1.00000
  Cl3 Cl 0.50000 0.73401 0.25105 1.00000
  Cl4 Cl 0.50000 0.26599 0.74895 1.00000
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