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FeCoAu

Alexandria ALEX

Alex-ID: agm004296563 · Space group: I4mm (#107)

Basic Information

Formula
FeCoAu
Alex-ID
agm004296563
Elements
3
Sites
3
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
41.30
ų
Cell a
5.0321
Å
Cell b
5.0320
Å
Cell c
3.0094
Å
α angle
72.60
°
β angle
72.60
°
γ angle
34.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeCoAu
Au
1.00 · 33.3%
Co
1.00 · 33.3%
Fe
1.00 · 33.3%

Energy & Stability

Energy above hull
0.1435
eV/atom
Formation energy
0.1112
eV/atom
Corrected total energy
-18.5303
eV
Raw total energy
-18.5303
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
1.5397
Total magnetisation
4.4005
μB

Additional Information

Prototype ID

ABC_4_spg107

Decomposition

FeCo Au

Computed at

2023-03-09 15:08:52.111631

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: agm004296563).

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 agm004296563
data_agm004296563
_cell_length_a     5.03211
_cell_length_b     5.03197
_cell_length_c     3.00936
_cell_angle_alpha  72.60378
_cell_angle_beta   72.60292
_cell_angle_gamma  34.79748
_cell_volume       41.29667
_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
  Au1 Au 0.00038 0.00033 0.99962 1.00000
  Co1 Co 0.31218 0.31217 0.68782 1.00000
  Fe1 Fe 0.68744 0.68751 0.31256 1.00000
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