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Co(Bi2Au)4

Alexandria ALEX

Alex-ID: agm097372437 · Space group: P-3m1 (#164)

Basic Information

Formula
Co(Bi2Au)4
Alex-ID
agm097372437
Elements
3
Sites
13
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
350.41
ų
Cell a
5.5188
Å
Cell b
8.5625
Å
Cell c
8.5622
Å
α angle
60.01
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co(Bi2Au)4
Co
1.00 · 7.7%
Bi
8.00 · 61.5%
Au
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0566
eV/atom
Formation energy
0.0024
eV/atom
Corrected total energy
-51.2495
eV
Raw total energy
-51.2495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1753
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_190_spg12

Decomposition

Bi2Au Co

Computed at

2025-06-13 01:34:48

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: agm097372437).

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 agm097372437
data_agm097372437
_cell_length_a     5.51876
_cell_length_b     8.56246
_cell_length_c     8.56218
_cell_angle_alpha  60.00608
_cell_angle_beta   90.00843
_cell_angle_gamma  90.00254
_cell_volume       350.41420
_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
  Co1 Co 0.49998 0.00010 0.99994 1.00000
  Bi1 Bi 0.71227 0.16900 0.16886 1.00000
  Bi2 Bi 0.71210 0.66222 0.16894 1.00000
  Bi3 Bi 0.71712 0.66646 0.66674 1.00000
  Bi4 Bi 0.71225 0.16901 0.66220 1.00000
  Bi5 Bi 0.28783 0.83120 0.33777 1.00000
  Bi6 Bi 0.28290 0.33310 0.33341 1.00000
  Bi7 Bi 0.28766 0.33781 0.83113 1.00000
  Bi8 Bi 0.28789 0.83113 0.83100 1.00000
  Au1 Au 0.00000 0.99993 0.00001 1.00000
  Au2 Au 0.00006 0.50009 0.00005 1.00000
  Au3 Au 0.00017 0.50005 0.49989 1.00000
  Au4 Au 0.99977 0.99990 0.50007 1.00000
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