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Ga(Fe2Co)2

Alexandria ALEX

Alex-ID: agm005963482 · Space group: Cmmm (#65)

Basic Information

Formula
Ga(Fe2Co)2
Alex-ID
agm005963482
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
84.78
ų
Cell a
2.7949
Å
Cell b
2.7807
Å
Cell c
10.9980
Å
α angle
90.00
°
β angle
97.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga(Fe2Co)2
Co
2.00 · 28.6%
Fe
4.00 · 57.1%
Ga
1.00 · 14.3%

Energy & Stability

Energy above hull
0.2487
eV/atom
Formation energy
0.1239
eV/atom
Corrected total energy
-50.2605
eV
Raw total energy
-50.2605
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
8.6807
Total magnetisation
12.3878
μB

Additional Information

Prototype ID

AB2C4_2510_spg71

Decomposition

GaFeCo2 Fe

Computed at

2023-09-18 09:58:33

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: agm005963482).

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 agm005963482
data_agm005963482
_cell_length_a     2.79489
_cell_length_b     2.78066
_cell_length_c     10.99799
_cell_angle_alpha  90.00000
_cell_angle_beta   97.29995
_cell_angle_gamma  90.00000
_cell_volume       84.77963
_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 0.79354 0.50000 0.58707 1.00000
  Co2 Co 0.20646 0.50000 0.41293 1.00000
  Fe1 Fe 0.92600 0.50000 0.85200 1.00000
  Fe2 Fe 0.64151 0.00000 0.28302 1.00000
  Fe3 Fe 0.07400 0.50000 0.14800 1.00000
  Fe4 Fe 0.35849 0.00000 0.71698 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
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