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Ga2FeCo3

Alexandria ALEX

Alex-ID: agm031863756 · Space group: P-3m1 (#164)

Basic Information

Formula
Ga2FeCo3
Alex-ID
agm031863756
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
141.30
ų
Cell a
4.0469
Å
Cell b
4.0469
Å
Cell c
9.9625
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2FeCo3
Ga
4.00 · 33.3%
Fe
2.00 · 16.7%
Co
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-0.2244
eV/atom
Corrected total energy
-74.4783
eV
Raw total energy
-74.4783
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0360
eV
DOS at Fermi level
5.9045
Total magnetisation
10.3479
μB

Additional Information

Prototype ID

AB2C3_391_spg164

Decomposition

GaFeCo2 GaCo

Computed at

2024-12-08 07:40:47

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: agm031863756).

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 agm031863756
data_agm031863756
_cell_length_a     4.04694
_cell_length_b     4.04694
_cell_length_c     9.96246
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       141.30294
_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 0.00000 0.00000 0.50000 1.00000
  Ga2 Ga 0.33333 0.66667 0.17167 1.00000
  Ga3 Ga 0.66667 0.33333 0.82833 1.00000
  Ga4 Ga 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.33333 0.66667 0.66630 1.00000
  Fe2 Fe 0.66667 0.33333 0.33370 1.00000
  Co1 Co 0.33333 0.66667 0.41780 1.00000
  Co2 Co 0.66667 0.33333 0.08379 1.00000
  Co3 Co 0.00000 0.00000 0.74745 1.00000
  Co4 Co 0.00000 0.00000 0.25255 1.00000
  Co5 Co 0.33333 0.66667 0.91621 1.00000
  Co6 Co 0.66667 0.33333 0.58220 1.00000
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