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Rb(GaAs)3

Alexandria ALEX

Alex-ID: agm005403930 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
Rb(GaAs)3
Alex-ID
agm005403930
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
374.16
ų
Cell a
7.2058
Å
Cell b
7.2058
Å
Cell c
7.2058
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(GaAs)3
As
6.00 · 42.9%
Ga
6.00 · 42.9%
Rb
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0702
eV/atom
Formation energy
-0.3071
eV/atom
Corrected total energy
-52.3083
eV
Raw total energy
-52.3083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5970
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

RbGa7 Rb2GaAs2 GaAs

Computed at

2022-10-03 10:32:21

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: agm005403930).

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 agm005403930
data_agm005403930
_cell_length_a     7.20583
_cell_length_b     7.20583
_cell_length_c     7.20583
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       374.15504
_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
  As1 As 0.25000 0.00000 0.50000 1.00000
  As2 As 0.00000 0.50000 0.25000 1.00000
  As3 As 0.50000 0.75000 0.00000 1.00000
  As4 As 0.75000 0.00000 0.50000 1.00000
  As5 As 0.00000 0.50000 0.75000 1.00000
  As6 As 0.50000 0.25000 0.00000 1.00000
  Ga1 Ga 0.00000 0.25000 0.50000 1.00000
  Ga2 Ga 0.00000 0.75000 0.50000 1.00000
  Ga3 Ga 0.50000 0.00000 0.75000 1.00000
  Ga4 Ga 0.75000 0.50000 0.00000 1.00000
  Ga5 Ga 0.50000 0.00000 0.25000 1.00000
  Ga6 Ga 0.25000 0.50000 0.00000 1.00000
  Rb1 Rb 0.50000 0.50000 0.50000 1.00000
  Rb2 Rb 0.00000 0.00000 0.00000 1.00000
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