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CoAu3

Alexandria ALEX

Alex-ID: agm005496436 · Space group: Pm-3n (#223)

Basic Information

Formula
CoAu3
Alex-ID
agm005496436
Elements
2
Sites
8
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
137.29
ų
Cell a
5.1588
Å
Cell b
5.1588
Å
Cell c
5.1588
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoAu3
Co
2.00 · 25.0%
Au
6.00 · 75.0%

Energy & Stability

Energy above hull
0.3600
eV/atom
Formation energy
0.3600
eV/atom
Corrected total energy
-31.0317
eV
Raw total energy
-31.0317
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9987
Total magnetisation
3.7332
μB

Additional Information

Prototype ID

AB3_16_spg223

Decomposition

Au Co

Computed at

2023-03-18 18:28:36.782126

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: agm005496436).

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 agm005496436
data_agm005496436
_cell_length_a     5.15880
_cell_length_b     5.15880
_cell_length_c     5.15880
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       137.29226
_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 0.00000 0.00000 1.00000
  Co2 Co 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.00000 0.25000 0.50000 1.00000
  Au2 Au 0.00000 0.75000 0.50000 1.00000
  Au3 Au 0.25000 0.50000 0.00000 1.00000
  Au4 Au 0.50000 0.00000 0.25000 1.00000
  Au5 Au 0.50000 0.00000 0.75000 1.00000
  Au6 Au 0.75000 0.50000 0.00000 1.00000
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