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Al4FeIr

Alexandria ALEX

Alex-ID: agm005484432 · Space group: F-43m (#216)

Basic Information

Formula
Al4FeIr
Alex-ID
agm005484432
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
86.46
ų
Cell a
4.9634
Å
Cell b
4.9634
Å
Cell c
4.9634
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4FeIr
Al
4.00 · 66.7%
Fe
1.00 · 16.7%
Ir
1.00 · 16.7%

Energy & Stability

Energy above hull
0.6732
eV/atom
Formation energy
0.0890
eV/atom
Corrected total energy
-31.7720
eV
Raw total energy
-31.7720
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0717
Total magnetisation
2.2667
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Al21Ir8 Al8Fe3Ir4 Al2Fe

Computed at

2023-03-18 04:16:46.786122

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: agm005484432).

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 agm005484432
data_agm005484432
_cell_length_a     4.96342
_cell_length_b     4.96342
_cell_length_c     4.96342
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       86.46240
_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 0.62517 0.62517 0.12449 1.00000
  Al2 Al 0.62517 0.12449 0.62517 1.00000
  Al3 Al 0.62517 0.62517 0.62517 1.00000
  Al4 Al 0.12449 0.62517 0.62517 1.00000
  Fe1 Fe 0.25000 0.25000 0.25000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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