Navigation

HEAS Data Platform · Materials Science Database

GaFe5C

Alexandria ALEX

Alex-ID: agm005803852 · Space group: P4/mmm (#123)

Basic Information

Formula
GaFe5C
Alex-ID
agm005803852
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
77.08
ų
Cell a
3.4969
Å
Cell b
3.4974
Å
Cell c
6.3025
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaFe5C
Ga
1.00 · 14.3%
Fe
5.00 · 71.4%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1870
eV/atom
Formation energy
0.1147
eV/atom
Corrected total energy
-53.7638
eV
Raw total energy
-53.7638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
4.9430
Total magnetisation
10.7815
μB

Additional Information

Prototype ID

ABC5_277_spg123

Decomposition

GaFe3 Fe C

Computed at

2023-07-17 10:52:48.612574

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: agm005803852).

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 agm005803852
data_agm005803852
_cell_length_a     3.49694
_cell_length_b     3.49735
_cell_length_c     6.30251
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       77.07981
_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
  Fe1 Fe 0.00000 0.50000 0.80783 1.00000
  Fe2 Fe 0.00000 0.50000 0.19217 1.00000
  Fe3 Fe 0.50000 0.00000 0.80784 1.00000
  Fe4 Fe 0.50000 0.00000 0.19216 1.00000
  Fe5 Fe 0.50000 0.50000 0.50000 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
Get direct link