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Rb2GaBi

Alexandria ALEX

Alex-ID: agm005805528 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Rb2GaBi
Alex-ID
agm005805528
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
337.29
ų
Cell a
6.3888
Å
Cell b
7.3563
Å
Cell c
7.3563
Å
α angle
102.69
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2GaBi
Rb
4.00 · 50.0%
Ga
2.00 · 25.0%
Bi
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1774
eV/atom
Formation energy
-0.1167
eV/atom
Corrected total energy
-18.6243
eV
Raw total energy
-18.6243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
3.8084
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2_7343_spg63

Decomposition

Rb3(GaBi)2 Rb3Bi RbGa3

Computed at

2023-07-12 02:08:07.373185

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: agm005805528).

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 agm005805528
data_agm005805528
_cell_length_a     6.38877
_cell_length_b     7.35627
_cell_length_c     7.35627
_cell_angle_alpha  102.68695
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       337.28543
_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 0.75000 0.01752 0.67286 1.00000
  Rb2 Rb 0.25000 0.98248 0.32714 1.00000
  Rb3 Rb 0.25000 0.32714 0.98248 1.00000
  Rb4 Rb 0.75000 0.67286 0.01752 1.00000
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  Ga2 Ga 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.75000 0.21547 0.21547 1.00000
  Bi2 Bi 0.25000 0.78453 0.78453 1.00000
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