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CoAu2

Alexandria ALEX

Alex-ID: agm005462346 · Space group: I4/mcm (#140)

Basic Information

Formula
CoAu2
Alex-ID
agm005462346
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
96.87
ų
Cell a
5.1114
Å
Cell b
5.1114
Å
Cell c
5.1114
Å
α angle
102.22
°
β angle
102.22
°
γ angle
125.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoAu2
Co
2.00 · 33.3%
Au
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2451
eV/atom
Formation energy
0.2451
eV/atom
Corrected total energy
-25.8865
eV
Raw total energy
-25.8865
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
6.6533
Total magnetisation
3.6188
μB

Additional Information

Prototype ID

AB2_380_spg140

Decomposition

Au Co

Computed at

2023-03-20 14:43:58.551350

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: agm005462346).

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 agm005462346
data_agm005462346
_cell_length_a     5.11140
_cell_length_b     5.11140
_cell_length_c     5.11140
_cell_angle_alpha  102.22250
_cell_angle_beta   102.22250
_cell_angle_gamma  125.21055
_cell_volume       96.87371
_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 0.75000 0.75000 0.00000 1.00000
  Co2 Co 0.25000 0.25000 0.00000 1.00000
  Au1 Au 0.84325 0.65675 0.50000 1.00000
  Au2 Au 0.65675 0.15675 0.81350 1.00000
  Au3 Au 0.34325 0.84325 0.18650 1.00000
  Au4 Au 0.15675 0.34325 0.50000 1.00000
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