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AlFe8

Alexandria ALEX

Alex-ID: agm016478952 · Space group: C2/m (#12)

Basic Information

Formula
AlFe8
Alex-ID
agm016478952
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
104.99
ų
Cell a
6.2360
Å
Cell b
6.2360
Å
Cell c
4.7126
Å
α angle
70.02
°
β angle
70.02
°
γ angle
37.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlFe8
Al
1.00 · 11.1%
Fe
8.00 · 88.9%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
-0.0861
eV/atom
Corrected total energy
-72.2221
eV
Raw total energy
-72.2221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
9.1878
Total magnetisation
17.6122
μB

Additional Information

Prototype ID

AB8_83_spg12

Decomposition

AlFe4 Fe

Computed at

2024-11-01 12:26:42.921679

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: agm016478952).

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 agm016478952
data_agm016478952
_cell_length_a     6.23601
_cell_length_b     6.23601
_cell_length_c     4.71260
_cell_angle_alpha  70.01613
_cell_angle_beta   70.01613
_cell_angle_gamma  37.90824
_cell_volume       104.98814
_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 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.83534 0.83534 0.82807 1.00000
  Fe2 Fe 0.16466 0.16466 0.17193 1.00000
  Fe3 Fe 0.27514 0.27514 0.61717 1.00000
  Fe4 Fe 0.94298 0.94298 0.27122 1.00000
  Fe5 Fe 0.05702 0.05702 0.72878 1.00000
  Fe6 Fe 0.72486 0.72486 0.38283 1.00000
  Fe7 Fe 0.61316 0.61316 0.93188 1.00000
  Fe8 Fe 0.38684 0.38684 0.06812 1.00000
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