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Ga5Fe6

Alexandria ALEX

Alex-ID: agm005249949 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ga5Fe6
Alex-ID
agm005249949
Elements
2
Sites
22
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
288.09
ų
Cell a
6.3773
Å
Cell b
6.3773
Å
Cell c
7.6755
Å
α angle
75.67
°
β angle
75.67
°
γ angle
76.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga5Fe6
Ga
10.00 · 45.5%
Fe
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0276
eV/atom
Formation energy
-0.1441
eV/atom
Corrected total energy
-135.0149
eV
Raw total energy
-135.0149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
15.3146
Total magnetisation
24.1864
μB

Additional Information

Prototype ID

A5B6_12_spg12

Decomposition

GaFe3 Ga3Fe

Computed at

2023-05-08 21:27:47.455096

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: agm005249949).

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 agm005249949
data_agm005249949
_cell_length_a     6.37734
_cell_length_b     6.37734
_cell_length_c     7.67555
_cell_angle_alpha  75.67154
_cell_angle_beta   75.67154
_cell_angle_gamma  76.51107
_cell_volume       288.08708
_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 0.67849 0.67849 0.34528 1.00000
  Ga2 Ga 0.16103 0.76689 0.20479 1.00000
  Ga3 Ga 0.86895 0.86895 0.60118 1.00000
  Ga4 Ga 0.83897 0.23311 0.79521 1.00000
  Ga5 Ga 0.76689 0.16103 0.20479 1.00000
  Ga6 Ga 0.37685 0.37685 0.98044 1.00000
  Ga7 Ga 0.32151 0.32151 0.65472 1.00000
  Ga8 Ga 0.23311 0.83897 0.79521 1.00000
  Ga9 Ga 0.13105 0.13105 0.39882 1.00000
  Ga10 Ga 0.62315 0.62315 0.01956 1.00000
  Fe1 Fe 0.13064 0.13064 0.98471 1.00000
  Fe2 Fe 0.39656 0.39656 0.30943 1.00000
  Fe3 Fe 0.50000 0.00000 0.50000 1.00000
  Fe4 Fe 0.28024 0.71976 0.50000 1.00000
  Fe5 Fe 0.00672 0.53952 0.83018 1.00000
  Fe6 Fe 0.99328 0.46048 0.16982 1.00000
  Fe7 Fe 0.60344 0.60344 0.69057 1.00000
  Fe8 Fe 0.53952 0.00672 0.83018 1.00000
  Fe9 Fe 0.86936 0.86936 0.01529 1.00000
  Fe10 Fe 0.71976 0.28024 0.50000 1.00000
  Fe11 Fe 0.46048 0.99328 0.16982 1.00000
  Fe12 Fe 0.00000 0.50000 0.50000 1.00000
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