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AlGaFe4

Alexandria ALEX

Alex-ID: agm005778067 · Space group: Pmn2_1 (#31)

Basic Information

Formula
AlGaFe4
Alex-ID
agm005778067
Elements
3
Sites
12
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
151.33
ų
Cell a
2.5538
Å
Cell b
7.1017
Å
Cell c
8.3440
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlGaFe4
Al
2.00 · 16.7%
Ga
2.00 · 16.7%
Fe
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1271
eV/atom
Formation energy
-0.0677
eV/atom
Corrected total energy
-82.0631
eV
Raw total energy
-82.0631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
7.3802
Total magnetisation
17.6431
μB

Additional Information

Prototype ID

ABC4_620_spg51

Decomposition

AlFe4 Ga3Fe AlFe

Computed at

2023-08-04 23:45:05.565571

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: agm005778067).

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 agm005778067
data_agm005778067
_cell_length_a     2.55382
_cell_length_b     7.10172
_cell_length_c     8.34404
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       151.33165
_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
  Al1 Al 0.69893 0.50000 0.35100 1.00000
  Al2 Al 0.19893 0.00000 0.64900 1.00000
  Ga1 Ga 0.64045 0.00000 0.14822 1.00000
  Ga2 Ga 0.14045 0.50000 0.85178 1.00000
  Fe1 Fe 0.08550 0.82666 0.38075 1.00000
  Fe2 Fe 0.58550 0.67334 0.61925 1.00000
  Fe3 Fe 0.24625 0.67185 0.12103 1.00000
  Fe4 Fe 0.74625 0.82815 0.87897 1.00000
  Fe5 Fe 0.74625 0.17185 0.87897 1.00000
  Fe6 Fe 0.24625 0.32815 0.12103 1.00000
  Fe7 Fe 0.58550 0.32666 0.61925 1.00000
  Fe8 Fe 0.08550 0.17334 0.38075 1.00000
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