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Ga4Fe5Co7

Alexandria ALEX

Alex-ID: agm008564956 · Space group: R3m (#160)

Basic Information

Formula
Ga4Fe5Co7
Alex-ID
agm008564956
Elements
3
Sites
16
Space group
R3m (#160)
Crystal system
trigonal
Volume
186.79
ų
Cell a
13.4123
Å
Cell b
13.4123
Å
Cell c
13.4123
Å
α angle
17.33
°
β angle
17.33
°
γ angle
17.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga4Fe5Co7
Ga
4.00 · 25.0%
Fe
5.00 · 31.3%
Co
7.00 · 43.8%

Energy & Stability

Energy above hull
0.0008
eV/atom
Formation energy
-0.2061
eV/atom
Corrected total energy
-107.5946
eV
Raw total energy
-107.5946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4003
Total magnetisation
20.0699
μB

Additional Information

Prototype ID

A4B5C7_1_spg160

Decomposition

GaFe3 GaFeCo2

Computed at

2024-12-26 12:45:32

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: agm008564956).

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 agm008564956
data_agm008564956
_cell_length_a     13.41234
_cell_length_b     13.41234
_cell_length_c     13.41234
_cell_angle_alpha  17.32901
_cell_angle_beta   17.32901
_cell_angle_gamma  17.32901
_cell_volume       186.79302
_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 0.68763 0.68763 0.68763 1.00000
  Ga2 Ga 0.43757 0.43757 0.43757 1.00000
  Ga3 Ga 0.18752 0.18752 0.18752 1.00000
  Ga4 Ga 0.93760 0.93760 0.93760 1.00000
  Fe1 Fe 0.56273 0.56273 0.56273 1.00000
  Fe2 Fe 0.31227 0.31227 0.31227 1.00000
  Fe3 Fe 0.06251 0.06251 0.06251 1.00000
  Fe4 Fe 0.81268 0.81268 0.81268 1.00000
  Fe5 Fe 0.25004 0.25004 0.25004 1.00000
  Co1 Co 0.87484 0.87484 0.87484 1.00000
  Co2 Co 0.62536 0.62536 0.62536 1.00000
  Co3 Co 0.37531 0.37531 0.37531 1.00000
  Co4 Co 0.12507 0.12507 0.12507 1.00000
  Co5 Co 0.00027 0.00027 0.00027 1.00000
  Co6 Co 0.75003 0.75003 0.75003 1.00000
  Co7 Co 0.49979 0.49979 0.49979 1.00000
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