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AlFe6

Alexandria ALEX

Alex-ID: agm050818972 · Space group: C2/m (#12)

Basic Information

Formula
AlFe6
Alex-ID
agm050818972
Elements
2
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
164.27
ų
Cell a
4.7319
Å
Cell b
4.7319
Å
Cell c
9.5385
Å
α angle
84.90
°
β angle
84.90
°
γ angle
50.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlFe6
Al
2.00 · 14.3%
Fe
12.00 · 85.7%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-0.1211
eV/atom
Corrected total energy
-110.7390
eV
Raw total energy
-110.7390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0172
eV
DOS at Fermi level
12.3366
Total magnetisation
26.3228
μB

Additional Information

Prototype ID

AB6_54_spg15

Decomposition

AlFe4 Fe

Computed at

2024-11-09 10:01:20.094550

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: agm050818972).

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 agm050818972
data_agm050818972
_cell_length_a     4.73193
_cell_length_b     4.73193
_cell_length_c     9.53846
_cell_angle_alpha  84.90388
_cell_angle_beta   84.90388
_cell_angle_gamma  50.61470
_cell_volume       164.27416
_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 0.28506 0.28506 0.17997 1.00000
  Al2 Al 0.71494 0.71494 0.82003 1.00000
  Fe1 Fe 0.42062 0.42062 0.89406 1.00000
  Fe2 Fe 0.57938 0.57938 0.10594 1.00000
  Fe3 Fe 0.71045 0.71045 0.32646 1.00000
  Fe4 Fe 0.28955 0.28955 0.67354 1.00000
  Fe5 Fe 0.57110 0.57110 0.60425 1.00000
  Fe6 Fe 0.42890 0.42890 0.39575 1.00000
  Fe7 Fe 0.13795 0.13795 0.96525 1.00000
  Fe8 Fe 0.86205 0.86205 0.03475 1.00000
  Fe9 Fe 0.85686 0.85686 0.53781 1.00000
  Fe10 Fe 0.14314 0.14314 0.46219 1.00000
  Fe11 Fe 0.99073 0.99073 0.25189 1.00000
  Fe12 Fe 0.00927 0.00927 0.74811 1.00000
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