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Al5GaFe6

Alexandria ALEX

Alex-ID: agm063099043 · Space group: Immm (#71)

Basic Information

Formula
Al5GaFe6
Alex-ID
agm063099043
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
142.71
ų
Cell a
7.0412
Å
Cell b
7.0412
Å
Cell c
7.0412
Å
α angle
146.49
°
β angle
131.63
°
γ angle
60.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al5GaFe6
Al
5.00 · 41.7%
Ga
1.00 · 8.3%
Fe
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0147
eV/atom
Formation energy
-0.2855
eV/atom
Corrected total energy
-75.9588
eV
Raw total energy
-75.9588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
13.5865
Total magnetisation
4.1487
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

AlFe4 Ga3Fe AlFe

Computed at

2024-12-25 16:41:42

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: agm063099043).

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 agm063099043
data_agm063099043
_cell_length_a     7.04122
_cell_length_b     7.04122
_cell_length_c     7.04122
_cell_angle_alpha  146.49344
_cell_angle_beta   131.63337
_cell_angle_gamma  60.12006
_cell_volume       142.71298
_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 0.67073 0.17073 0.50000 1.00000
  Al2 Al 0.83255 0.83255 0.00000 1.00000
  Al3 Al 0.00000 0.50000 0.50000 1.00000
  Al4 Al 0.16745 0.16745 0.00000 1.00000
  Al5 Al 0.32927 0.82927 0.50000 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.08697 0.33541 0.75156 1.00000
  Fe2 Fe 0.58385 0.33541 0.24844 1.00000
  Fe3 Fe 0.25315 0.00000 0.25315 1.00000
  Fe4 Fe 0.74685 0.00000 0.74685 1.00000
  Fe5 Fe 0.41615 0.66459 0.75156 1.00000
  Fe6 Fe 0.91303 0.66459 0.24844 1.00000
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