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RbAlGa

Alexandria ALEX

Alex-ID: agm005644298 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
RbAlGa
Alex-ID
agm005644298
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
198.52
ų
Cell a
4.3815
Å
Cell b
4.5980
Å
Cell c
9.8625
Å
α angle
87.65
°
β angle
89.89
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAlGa
Rb
2.00 · 33.3%
Al
2.00 · 33.3%
Ga
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0494
eV/atom
Formation energy
-0.0251
eV/atom
Corrected total energy
-15.6352
eV
Raw total energy
-15.6352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0804
eV
DOS at Fermi level
2.4621
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_5_spg129

Decomposition

Rb2Ga3 Rb Al

Computed at

2023-06-16 20:44:01.790828

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: agm005644298).

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 agm005644298
data_agm005644298
_cell_length_a     4.38148
_cell_length_b     4.59798
_cell_length_c     9.86246
_cell_angle_alpha  87.64951
_cell_angle_beta   89.88672
_cell_angle_gamma  89.96161
_cell_volume       198.52135
_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 0.81477 0.85565 0.60221 1.00000
  Rb2 Rb 0.31149 0.37727 0.23707 1.00000
  Al1 Al 0.81384 0.42511 0.92679 1.00000
  Al2 Al 0.31337 0.80782 0.91243 1.00000
  Ga1 Ga 0.81293 0.92276 0.06392 1.00000
  Ga2 Ga 0.31512 0.31022 0.77520 1.00000
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