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Co3Au

Alexandria ALEX

Alex-ID: agm005497024 · Space group: Pm-3n (#223)

Basic Information

Formula
Co3Au
Alex-ID
agm005497024
Elements
2
Sites
8
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
104.80
ų
Cell a
4.7147
Å
Cell b
4.7147
Å
Cell c
4.7147
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3Au
Co
6.00 · 75.0%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2900
eV/atom
Formation energy
0.2900
eV/atom
Corrected total energy
-46.9773
eV
Raw total energy
-46.9773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6081
Total magnetisation
10.9250
μB

Additional Information

Prototype ID

AB3_16_spg223

Decomposition

Au Co

Computed at

2023-03-18 18:19:00.050532

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: agm005497024).

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 agm005497024
data_agm005497024
_cell_length_a     4.71475
_cell_length_b     4.71475
_cell_length_c     4.71475
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       104.80343
_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 0.00000 0.25000 0.50000 1.00000
  Co2 Co 0.00000 0.75000 0.50000 1.00000
  Co3 Co 0.25000 0.50000 0.00000 1.00000
  Co4 Co 0.50000 0.00000 0.25000 1.00000
  Co5 Co 0.50000 0.00000 0.75000 1.00000
  Co6 Co 0.75000 0.50000 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.50000 0.50000 0.50000 1.00000
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