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RbGaBi

Alexandria ALEX

Alex-ID: agm003601422 · Space group: Pmmn (#59)

Basic Information

Formula
RbGaBi
Alex-ID
agm003601422
Elements
3
Sites
6
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
232.48
ų
Cell a
5.3629
Å
Cell b
5.5646
Å
Cell c
7.7903
Å
α angle
89.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbGaBi
Rb
2.00 · 33.3%
Ga
2.00 · 33.3%
Bi
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1571
eV/atom
Formation energy
-0.1120
eV/atom
Corrected total energy
-16.4280
eV
Raw total energy
-16.4280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2949
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7182_spg31

Decomposition

RbGaBi

Computed at

2022-03-06 22:09:58.236412

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: agm003601422).

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 agm003601422
data_agm003601422
_cell_length_a     5.36292
_cell_length_b     5.56458
_cell_length_c     7.79031
_cell_angle_alpha  89.99396
_cell_angle_beta   89.99848
_cell_angle_gamma  90.00029
_cell_volume       232.48143
_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 0.81165 0.82890 0.09290 1.00000
  Rb2 Rb 0.31167 0.32888 0.08040 1.00000
  Ga1 Ga 0.81214 0.82879 0.57833 1.00000
  Ga2 Ga 0.31211 0.32894 0.59496 1.00000
  Bi1 Bi 0.81226 0.32886 0.42044 1.00000
  Bi2 Bi 0.31225 0.82890 0.75286 1.00000
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