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GaFe6Co

Alexandria ALEX

Alex-ID: agm005750180 · Space group: Amm2 (#38)

Basic Information

Formula
GaFe6Co
Alex-ID
agm005750180
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
91.52
ų
Cell a
4.1133
Å
Cell b
5.0878
Å
Cell c
5.0878
Å
α angle
120.73
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaFe6Co
Ga
1.00 · 12.5%
Fe
6.00 · 75.0%
Co
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1170
eV/atom
Formation energy
0.0307
eV/atom
Corrected total energy
-60.6833
eV
Raw total energy
-60.6833
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0219
eV
DOS at Fermi level
9.3378
Total magnetisation
8.1118
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

GaFe3 GaFeCo2 Fe

Computed at

2023-07-24 19:12:57.822405

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: agm005750180).

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 agm005750180
data_agm005750180
_cell_length_a     4.11326
_cell_length_b     5.08783
_cell_length_c     5.08783
_cell_angle_alpha  120.73307
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       91.52213
_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
  Ga1 Ga 0.50000 0.66767 0.33233 1.00000
  Fe1 Fe 0.50000 0.16309 0.32684 1.00000
  Fe2 Fe 0.50000 0.67316 0.83691 1.00000
  Fe3 Fe 0.00000 0.31923 0.16066 1.00000
  Fe4 Fe 0.00000 0.83934 0.68077 1.00000
  Fe5 Fe 0.00000 0.33000 0.67000 1.00000
  Fe6 Fe 0.00000 0.84080 0.15920 1.00000
  Co1 Co 0.50000 0.16671 0.83329 1.00000
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