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AlFe11

Alexandria ALEX

Alex-ID: agm013807204 · Space group: Immm (#71)

Basic Information

Formula
AlFe11
Alex-ID
agm013807204
Elements
2
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
139.81
ų
Cell a
6.9930
Å
Cell b
6.9930
Å
Cell c
6.9930
Å
α angle
146.51
°
β angle
131.60
°
γ angle
60.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlFe11
Al
1.00 · 8.3%
Fe
11.00 · 91.7%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-0.0676
eV/atom
Corrected total energy
-97.6464
eV
Raw total energy
-97.6464
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
9.4536
Total magnetisation
24.8826
μB

Additional Information

Prototype ID

AB11_33_spg5

Decomposition

AlFe4 Fe

Computed at

2024-10-16 03:06:59.421388

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: agm013807204).

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 agm013807204
data_agm013807204
_cell_length_a     6.99299
_cell_length_b     6.99299
_cell_length_c     6.99299
_cell_angle_alpha  146.51127
_cell_angle_beta   131.59952
_cell_angle_gamma  60.13789
_cell_volume       139.80753
_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 0.00000 0.50000 1.00000
  Fe1 Fe 0.33754 0.33754 0.00000 1.00000
  Fe2 Fe 0.16769 0.66769 0.50000 1.00000
  Fe3 Fe 0.00000 0.00000 0.00000 1.00000
  Fe4 Fe 0.83231 0.33231 0.50000 1.00000
  Fe5 Fe 0.66246 0.66246 0.00000 1.00000
  Fe6 Fe 0.41568 0.16943 0.24625 1.00000
  Fe7 Fe 0.92318 0.16943 0.75375 1.00000
  Fe8 Fe 0.23963 0.50000 0.73963 1.00000
  Fe9 Fe 0.76037 0.50000 0.26037 1.00000
  Fe10 Fe 0.07682 0.83057 0.24625 1.00000
  Fe11 Fe 0.58432 0.83057 0.75375 1.00000
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