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Rb3CuBi2

Alexandria ALEX

Alex-ID: agm034016096 · Space group: Cm (#8)

Basic Information

Formula
Rb3CuBi2
Alex-ID
agm034016096
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
504.88
ų
Cell a
4.5401
Å
Cell b
7.5271
Å
Cell c
15.4950
Å
α angle
87.83
°
β angle
89.98
°
γ angle
107.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3CuBi2
Rb
6.00 · 50.0%
Cu
2.00 · 16.7%
Bi
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0874
eV/atom
Formation energy
-0.2008
eV/atom
Corrected total energy
-32.0591
eV
Raw total energy
-32.0591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1482
eV
DOS at Fermi level
2.7223
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_6695_spg8

Decomposition

Rb3Bi Cu RbBi

Computed at

2025-04-13 21:16:33

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: agm034016096).

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 agm034016096
data_agm034016096
_cell_length_a     4.54010
_cell_length_b     7.52707
_cell_length_c     15.49503
_cell_angle_alpha  87.82676
_cell_angle_beta   89.97541
_cell_angle_gamma  107.40272
_cell_volume       504.88194
_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 0.91923 0.53332 0.97585 1.00000
  Rb2 Rb 0.12192 0.94695 0.32475 1.00000
  Rb3 Rb 0.40634 0.50846 0.41498 1.00000
  Rb4 Rb 0.19990 0.09429 0.06887 1.00000
  Rb5 Rb 0.60560 0.90032 0.79999 1.00000
  Rb6 Rb 0.72735 0.15438 0.59183 1.00000
  Cu1 Cu 0.90342 0.49599 0.72986 1.00000
  Cu2 Cu 0.43839 0.56605 0.65703 1.00000
  Bi1 Bi 0.32657 0.34273 0.80479 1.00000
  Bi2 Bi 0.48281 0.66523 0.17235 1.00000
  Bi3 Bi 0.01212 0.71647 0.58169 1.00000
  Bi4 Bi 0.83982 0.37705 0.21931 1.00000
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