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Al4FeIr3

Alexandria ALEX

Alex-ID: agm017677438 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Al4FeIr3
Alex-ID
agm017677438
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
106.12
ų
Cell a
6.6733
Å
Cell b
6.6733
Å
Cell c
6.6733
Å
α angle
143.17
°
β angle
143.17
°
γ angle
53.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4FeIr3
Al
4.00 · 50.0%
Fe
1.00 · 12.5%
Ir
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-0.8288
eV/atom
Corrected total energy
-56.6583
eV
Raw total energy
-56.6583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6282
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Al4FeIr3

Computed at

2024-08-25 03:39:59.457960

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: agm017677438).

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 agm017677438
data_agm017677438
_cell_length_a     6.67332
_cell_length_b     6.67332
_cell_length_c     6.67332
_cell_angle_alpha  143.17176
_cell_angle_beta   143.17176
_cell_angle_gamma  53.06762
_cell_volume       106.12120
_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 0.37963 0.87963 0.50000 1.00000
  Al2 Al 0.62037 0.12037 0.50000 1.00000
  Al3 Al 0.12037 0.62037 0.50000 1.00000
  Al4 Al 0.87963 0.37963 0.50000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.74828 0.74828 0.00000 1.00000
  Ir3 Ir 0.25172 0.25172 0.00000 1.00000
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