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Ga3Fe5

Alexandria ALEX

Alex-ID: agm009460191 · Space group: Cmcm (#63)

Basic Information

Formula
Ga3Fe5
Alex-ID
agm009460191
Elements
2
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
206.21
ų
Cell a
5.1773
Å
Cell b
5.1773
Å
Cell c
15.9485
Å
α angle
90.00
°
β angle
90.00
°
γ angle
151.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga3Fe5
Ga
6.00 · 37.5%
Fe
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1896
eV/atom
Formation energy
0.0355
eV/atom
Corrected total energy
-102.2350
eV
Raw total energy
-102.2350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
14.6324
Total magnetisation
22.8356
μB

Additional Information

Prototype ID

A3B5_1628_spg63

Decomposition

GaFe3 Ga3Fe

Computed at

2024-06-24 11:56:28.159278

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: agm009460191).

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 agm009460191
data_agm009460191
_cell_length_a     5.17734
_cell_length_b     5.17734
_cell_length_c     15.94847
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  151.16032
_cell_volume       206.20755
_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 0.37377 0.62623 0.99511 1.00000
  Ga2 Ga 0.62623 0.37377 0.49511 1.00000
  Ga3 Ga 0.37377 0.62623 0.50489 1.00000
  Ga4 Ga 0.62623 0.37377 0.00489 1.00000
  Ga5 Ga 0.62426 0.37574 0.75000 1.00000
  Ga6 Ga 0.37574 0.62426 0.25000 1.00000
  Fe1 Fe 0.01567 0.98433 0.87563 1.00000
  Fe2 Fe 0.98433 0.01567 0.37563 1.00000
  Fe3 Fe 0.01567 0.98433 0.62437 1.00000
  Fe4 Fe 0.98433 0.01567 0.12437 1.00000
  Fe5 Fe 0.37219 0.62781 0.75000 1.00000
  Fe6 Fe 0.62781 0.37219 0.25000 1.00000
  Fe7 Fe 0.23250 0.76750 0.37460 1.00000
  Fe8 Fe 0.76750 0.23250 0.87460 1.00000
  Fe9 Fe 0.23250 0.76750 0.12540 1.00000
  Fe10 Fe 0.76750 0.23250 0.62540 1.00000
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