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RbBi3

Alexandria ALEX

Alex-ID: agm005495804 · Space group: P6_3/mmc (#194)

Basic Information

Formula
RbBi3
Alex-ID
agm005495804
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
304.63
ų
Cell a
5.8448
Å
Cell b
5.8448
Å
Cell c
10.2967
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbBi3
Rb
2.00 · 25.0%
Bi
6.00 · 75.0%

Energy & Stability

Energy above hull
0.4896
eV/atom
Formation energy
0.2373
eV/atom
Corrected total energy
-23.3226
eV
Raw total energy
-23.3226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.3773
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB3_66_spg194

Decomposition

RbBi2 Bi

Computed at

2023-03-19 03:19:10.033718

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: agm005495804).

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 agm005495804
data_agm005495804
_cell_length_a     5.84483
_cell_length_b     5.84483
_cell_length_c     10.29668
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       304.62909
_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 0.33333 0.66667 0.25000 1.00000
  Rb2 Rb 0.66667 0.33333 0.75000 1.00000
  Bi1 Bi 0.33333 0.66667 0.59783 1.00000
  Bi2 Bi 0.66667 0.33333 0.40217 1.00000
  Bi3 Bi 0.66667 0.33333 0.09783 1.00000
  Bi4 Bi 0.33333 0.66667 0.90217 1.00000
  Bi5 Bi 0.00000 0.00000 0.25000 1.00000
  Bi6 Bi 0.00000 0.00000 0.75000 1.00000
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