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Rb(AlBi)2

Alexandria ALEX

Alex-ID: agm002908321 · Space group: I4/mmm (#139)

Basic Information

Formula
Rb(AlBi)2
Alex-ID
agm002908321
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
155.32
ų
Cell a
5.3524
Å
Cell b
5.3524
Å
Cell c
6.6119
Å
α angle
66.12
°
β angle
66.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(AlBi)2
Bi
2.00 · 40.0%
Rb
1.00 · 20.0%
Al
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1450
eV/atom
Formation energy
-0.0568
eV/atom
Corrected total energy
-16.5046
eV
Raw total energy
-16.5046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0481
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

RbBi2 Al

Computed at

2017-11-11 16:11:04

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: agm002908321).

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 agm002908321
data_agm002908321
_cell_length_a     5.35240
_cell_length_b     5.35240
_cell_length_c     6.61189
_cell_angle_alpha  66.12419
_cell_angle_beta   66.12419
_cell_angle_gamma  90.00000
_cell_volume       155.31691
_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
  Bi1 Bi 0.75000 0.25000 0.50000 1.00000
  Bi2 Bi 0.25000 0.75000 0.50000 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.37700 0.37700 0.24599 1.00000
  Al2 Al 0.62300 0.62300 0.75401 1.00000
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