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Rb4Bi

Alexandria ALEX

Alex-ID: agm005507770 · Space group: Fd-3m (#227)

Basic Information

Formula
Rb4Bi
Alex-ID
agm005507770
Elements
2
Sites
10
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
853.82
ų
Cell a
10.6486
Å
Cell b
10.6486
Å
Cell c
10.6486
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Bi
Rb
8.00 · 80.0%
Bi
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2878
eV/atom
Formation energy
0.0212
eV/atom
Corrected total energy
-15.2904
eV
Raw total energy
-15.2904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
8.0523
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB4_270_spg227

Decomposition

Rb3Bi Rb

Computed at

2023-03-20 12:34:19.899892

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: agm005507770).

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 agm005507770
data_agm005507770
_cell_length_a     10.64861
_cell_length_b     10.64861
_cell_length_c     10.64861
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       853.81589
_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 0.88226 0.88226 0.88226 1.00000
  Rb2 Rb 0.35322 0.88226 0.88226 1.00000
  Rb3 Rb 0.88226 0.88226 0.35322 1.00000
  Rb4 Rb 0.89678 0.36774 0.36774 1.00000
  Rb5 Rb 0.36774 0.36774 0.36774 1.00000
  Rb6 Rb 0.88226 0.35322 0.88226 1.00000
  Rb7 Rb 0.36774 0.36774 0.89678 1.00000
  Rb8 Rb 0.36774 0.89678 0.36774 1.00000
  Bi1 Bi 0.50000 0.50000 0.50000 1.00000
  Bi2 Bi 0.75000 0.75000 0.75000 1.00000
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