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GaFe5

Alexandria ALEX

Alex-ID: agm017049577 · Space group: C2/m (#12)

Basic Information

Formula
GaFe5
Alex-ID
agm017049577
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
71.47
ų
Cell a
4.7852
Å
Cell b
4.7852
Å
Cell c
5.0124
Å
α angle
57.76
°
β angle
122.24
°
γ angle
129.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaFe5
Ga
1.00 · 16.7%
Fe
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0011
eV/atom
Formation energy
-0.0832
eV/atom
Corrected total energy
-45.8420
eV
Raw total energy
-45.8420
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
3.2619
Total magnetisation
11.4117
μB

Additional Information

Prototype ID

AB5_3_spg216

Decomposition

GaFe3 Fe

Computed at

2025-04-13 15:56:07

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: agm017049577).

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 agm017049577
data_agm017049577
_cell_length_a     4.78520
_cell_length_b     4.78520
_cell_length_c     5.01240
_cell_angle_alpha  57.76489
_cell_angle_beta   122.23511
_cell_angle_gamma  129.56188
_cell_volume       71.46866
_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 0.66056 0.33944 0.33645 1.00000
  Fe2 Fe 0.67143 0.32857 0.84705 1.00000
  Fe3 Fe 0.33944 0.66056 0.66355 1.00000
  Fe4 Fe 0.32857 0.67143 0.15295 1.00000
  Fe5 Fe 0.00000 0.00000 0.00000 1.00000
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