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Co2BiAu2

Alexandria ALEX

Alex-ID: agm002969372 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Co2BiAu2
Alex-ID
agm002969372
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
173.16
ų
Cell a
6.7192
Å
Cell b
6.7192
Å
Cell c
3.8355
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2BiAu2
Co
4.00 · 40.0%
Au
4.00 · 40.0%
Bi
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3372
eV/atom
Formation energy
0.3096
eV/atom
Corrected total energy
-46.2700
eV
Raw total energy
-46.2700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0201
eV
DOS at Fermi level
10.8760
Total magnetisation
5.8016
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

BiAu2 Co

Computed at

2017-06-29 21:05:40

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: agm002969372).

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 agm002969372
data_agm002969372
_cell_length_a     6.71921
_cell_length_b     6.71921
_cell_length_c     3.83546
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       173.16216
_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 0.37614 0.87614 0.00000 1.00000
  Co2 Co 0.87614 0.62386 0.00000 1.00000
  Co3 Co 0.62386 0.12386 0.00000 1.00000
  Co4 Co 0.12386 0.37614 0.00000 1.00000
  Au1 Au 0.16201 0.66201 0.50000 1.00000
  Au2 Au 0.66201 0.83799 0.50000 1.00000
  Au3 Au 0.83799 0.33799 0.50000 1.00000
  Au4 Au 0.33799 0.16201 0.50000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.50000 0.50000 0.00000 1.00000
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