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Rb2GaHCl6

Alexandria ALEX

Alex-ID: agm004482762 · Space group: I4/mmm (#139)

Basic Information

Formula
Rb2GaHCl6
Alex-ID
agm004482762
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
276.70
ų
Cell a
7.8009
Å
Cell b
7.8009
Å
Cell c
7.1485
Å
α angle
56.93
°
β angle
56.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2GaHCl6
H
1.00 · 10.0%
Ga
1.00 · 10.0%
Rb
2.00 · 20.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1235
eV/atom
Formation energy
-1.6548
eV/atom
Corrected total energy
-32.2758
eV
Raw total energy
-32.2758
eV

Electronic Structure

Indirect band gap
3.1563
eV
Direct band gap
3.1563
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_379_spg139

Decomposition

RbHCl2 RbGaCl4

Computed at

2017-08-31 04:35:26

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: agm004482762).

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 agm004482762
data_agm004482762
_cell_length_a     7.80088
_cell_length_b     7.80088
_cell_length_c     7.14853
_cell_angle_alpha  56.93236
_cell_angle_beta   56.93236
_cell_angle_gamma  90.00000
_cell_volume       276.69773
_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
  H1 H 0.50000 0.50000 0.00000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.75000 0.25000 0.50000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
  Cl1 Cl 0.32688 0.32688 0.34623 1.00000
  Cl2 Cl 0.67312 0.67312 0.65377 1.00000
  Cl3 Cl 0.20772 0.20772 0.00000 1.00000
  Cl4 Cl 0.79228 0.79228 0.00000 1.00000
  Cl5 Cl 0.79228 0.20772 0.00000 1.00000
  Cl6 Cl 0.20772 0.79228 0.00000 1.00000
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