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CuBi

Alexandria ALEX

Alex-ID: agm004445752 · Space group: I-43m (#217)

Basic Information

Formula
CuBi
Alex-ID
agm004445752
Elements
2
Sites
16
Space group
I-43m (#217)
Crystal system
cubic
Volume
507.22
ų
Cell a
7.9750
Å
Cell b
7.9750
Å
Cell c
7.9750
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuBi
Cu
8.00 · 50.0%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.5141
eV/atom
Formation energy
0.5141
eV/atom
Corrected total energy
-56.1011
eV
Raw total energy
-56.1011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9681
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB_2161_spg217

Decomposition

Bi Cu

Computed at

2023-03-28 11:41:56.783670

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: agm004445752).

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 agm004445752
data_agm004445752
_cell_length_a     7.97504
_cell_length_b     7.97504
_cell_length_c     7.97504
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       507.22202
_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
  Cu1 Cu 0.11349 0.11349 0.11349 1.00000
  Cu2 Cu 0.11349 0.88651 0.88651 1.00000
  Cu3 Cu 0.88651 0.11349 0.88651 1.00000
  Cu4 Cu 0.88651 0.88651 0.11349 1.00000
  Cu5 Cu 0.61349 0.61349 0.61349 1.00000
  Cu6 Cu 0.61349 0.38651 0.38651 1.00000
  Cu7 Cu 0.38651 0.61349 0.38651 1.00000
  Cu8 Cu 0.38651 0.38651 0.61349 1.00000
  Bi1 Bi 0.29708 0.29708 0.29708 1.00000
  Bi2 Bi 0.29708 0.70292 0.70292 1.00000
  Bi3 Bi 0.70292 0.29708 0.70292 1.00000
  Bi4 Bi 0.70292 0.70292 0.29708 1.00000
  Bi5 Bi 0.79708 0.79708 0.79708 1.00000
  Bi6 Bi 0.79708 0.20292 0.20292 1.00000
  Bi7 Bi 0.20292 0.79708 0.20292 1.00000
  Bi8 Bi 0.20292 0.20292 0.79708 1.00000
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