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In2Ga3Fe

Alexandria ALEX

Alex-ID: agm002274201 · Space group: P6_3/mmc (#194)

Basic Information

Formula
In2Ga3Fe
Alex-ID
agm002274201
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
225.24
ų
Cell a
5.4284
Å
Cell b
5.4284
Å
Cell c
8.8261
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Ga3Fe
Fe
2.00 · 16.7%
Ga
6.00 · 50.0%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2876
eV/atom
Formation energy
0.1297
eV/atom
Corrected total energy
-44.6236
eV
Raw total energy
-44.6236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
4.8100
Total magnetisation
3.9375
μB

Additional Information

Prototype ID

AB2C3_9_spg194

Decomposition

Ga3Fe In

Computed at

2023-03-25 12:40:23.498598

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: agm002274201).

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 agm002274201
data_agm002274201
_cell_length_a     5.42845
_cell_length_b     5.42845
_cell_length_c     8.82605
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00210
_cell_volume       225.23681
_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
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.16347 0.83653 0.75000 1.00000
  Ga2 Ga 0.83653 0.67303 0.25000 1.00000
  Ga3 Ga 0.32697 0.16347 0.25000 1.00000
  Ga4 Ga 0.67303 0.83653 0.75000 1.00000
  Ga5 Ga 0.16347 0.32697 0.75000 1.00000
  Ga6 Ga 0.83653 0.16347 0.25000 1.00000
  In1 In 0.66666 0.33334 0.94376 1.00000
  In2 In 0.33334 0.66666 0.44376 1.00000
  In3 In 0.66666 0.33334 0.55624 1.00000
  In4 In 0.33334 0.66666 0.05624 1.00000
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