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Co4Au5

Alexandria ALEX

Alex-ID: agm005502129 · Space group: I4/mmm (#139)

Basic Information

Formula
Co4Au5
Alex-ID
agm005502129
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
137.21
ų
Cell a
6.2307
Å
Cell b
6.2307
Å
Cell c
6.2307
Å
α angle
95.69
°
β angle
95.69
°
γ angle
143.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co4Au5
Co
4.00 · 44.4%
Au
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2015
eV/atom
Formation energy
0.2015
eV/atom
Corrected total energy
-43.0684
eV
Raw total energy
-43.0684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
9.7837
Total magnetisation
7.5226
μB

Additional Information

Prototype ID

A4B5_52_spg139

Decomposition

Au Co

Computed at

2023-03-19 12:36:53.358998

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: agm005502129).

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 agm005502129
data_agm005502129
_cell_length_a     6.23067
_cell_length_b     6.23067
_cell_length_c     6.23067
_cell_angle_alpha  95.68854
_cell_angle_beta   95.68854
_cell_angle_gamma  143.29837
_cell_volume       137.20931
_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 0.63865 0.00000 0.63865 1.00000
  Co2 Co 0.36135 0.00000 0.36135 1.00000
  Co3 Co 0.00000 0.63865 0.63865 1.00000
  Co4 Co 0.00000 0.36135 0.36135 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.67096 0.67096 0.34192 1.00000
  Au3 Au 0.32904 0.67096 0.00000 1.00000
  Au4 Au 0.67096 0.32904 0.00000 1.00000
  Au5 Au 0.32904 0.32904 0.65808 1.00000
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