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AlFe5I2

Alexandria ALEX

Alex-ID: agm002134752 · Space group: I4/mmm (#139)

Basic Information

Formula
AlFe5I2
Alex-ID
agm002134752
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
149.65
ų
Cell a
3.6924
Å
Cell b
3.6924
Å
Cell c
11.2830
Å
α angle
99.42
°
β angle
99.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlFe5I2
I
2.00 · 25.0%
Fe
5.00 · 62.5%
Al
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2655
eV/atom
Formation energy
0.0127
eV/atom
Corrected total energy
-49.0578
eV
Raw total energy
-49.0578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
3.6204
Total magnetisation
12.4854
μB

Additional Information

Prototype ID

AB2C5_57_spg139

Decomposition

AlFe4 Fe AlI3

Computed at

2018-05-27 00:57:45

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: agm002134752).

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 agm002134752
data_agm002134752
_cell_length_a     3.69235
_cell_length_b     3.69235
_cell_length_c     11.28298
_cell_angle_alpha  99.41736
_cell_angle_beta   99.41736
_cell_angle_gamma  90.00000
_cell_volume       149.65090
_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
  I1 I 0.17248 0.17248 0.34496 1.00000
  I2 I 0.82752 0.82752 0.65504 1.00000
  Fe1 Fe 0.08212 0.58212 0.16424 1.00000
  Fe2 Fe 0.58212 0.08212 0.16424 1.00000
  Fe3 Fe 0.41788 0.91788 0.83576 1.00000
  Fe4 Fe 0.91788 0.41788 0.83576 1.00000
  Fe5 Fe 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
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