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RbGa3Cl8

Alexandria ALEX

Alex-ID: agm005995295 · Space group: C2/m (#12)

Basic Information

Formula
RbGa3Cl8
Alex-ID
agm005995295
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
426.36
ų
Cell a
6.6475
Å
Cell b
6.6475
Å
Cell c
10.3929
Å
α angle
92.89
°
β angle
92.89
°
γ angle
68.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbGa3Cl8
Rb
1.00 · 8.3%
Ga
3.00 · 25.0%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-1.6499
eV/atom
Corrected total energy
-39.8847
eV
Raw total energy
-39.8847
eV

Electronic Structure

Indirect band gap
3.7303
eV
Direct band gap
3.8365
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_37_spg12

Decomposition

GaCl2 RbGaCl4

Computed at

2023-09-07 22:51:56.183377

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: agm005995295).

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 agm005995295
data_agm005995295
_cell_length_a     6.64750
_cell_length_b     6.64750
_cell_length_c     10.39292
_cell_angle_alpha  92.89298
_cell_angle_beta   92.89298
_cell_angle_gamma  68.45228
_cell_volume       426.36257
_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
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.60506 0.60506 0.26508 1.00000
  Ga2 Ga 0.39494 0.39494 0.73492 1.00000
  Ga3 Ga 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.27295 0.75406 0.73268 1.00000
  Cl2 Cl 0.69574 0.69574 0.08245 1.00000
  Cl3 Cl 0.75406 0.27295 0.73268 1.00000
  Cl4 Cl 0.27393 0.27393 0.55953 1.00000
  Cl5 Cl 0.24594 0.72705 0.26732 1.00000
  Cl6 Cl 0.72607 0.72607 0.44047 1.00000
  Cl7 Cl 0.72705 0.24594 0.26732 1.00000
  Cl8 Cl 0.30426 0.30426 0.91755 1.00000
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