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Ga3Fe3Co2

Alexandria ALEX

Alex-ID: agm010054616 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Ga3Fe3Co2
Alex-ID
agm010054616
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
95.46
ų
Cell a
2.9106
Å
Cell b
4.0320
Å
Cell c
8.1344
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga3Fe3Co2
Ga
3.00 · 37.5%
Fe
3.00 · 37.5%
Co
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0720
eV/atom
Formation energy
-0.1281
eV/atom
Corrected total energy
-49.7480
eV
Raw total energy
-49.7480
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
7.5902
Total magnetisation
4.7399
μB

Additional Information

Prototype ID

A2B3C3_18_spg47

Decomposition

GaFe3 Ga3Fe GaFeCo2

Computed at

2024-04-17 15:17:55.627403

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: agm010054616).

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 agm010054616
data_agm010054616
_cell_length_a     2.91057
_cell_length_b     4.03201
_cell_length_c     8.13440
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       95.46068
_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 0.50000 0.74619 1.00000
  Ga2 Ga 0.50000 0.50000 0.25381 1.00000
  Ga3 Ga 0.50000 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  Fe3 Fe 0.00000 0.50000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.74732 1.00000
  Co2 Co 0.00000 0.00000 0.25268 1.00000
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