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Al3Fe7

Alexandria ALEX

Alex-ID: agm007802304 · Space group: Amm2 (#38)

Basic Information

Formula
Al3Fe7
Alex-ID
agm007802304
Elements
2
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
118.65
ų
Cell a
10.2400
Å
Cell b
10.2400
Å
Cell c
3.9573
Å
α angle
90.00
°
β angle
90.00
°
γ angle
163.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3Fe7
Al
3.00 · 30.0%
Fe
7.00 · 70.0%

Energy & Stability

Energy above hull
0.0914
eV/atom
Formation energy
-0.1335
eV/atom
Corrected total energy
-71.8109
eV
Raw total energy
-71.8109
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
9.8772
Total magnetisation
2.6512
μB

Additional Information

Prototype ID

A3B7_69_spg38

Decomposition

AlFe AlFe4

Computed at

2024-05-09 09:41:49.866873

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: agm007802304).

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 agm007802304
data_agm007802304
_cell_length_a     10.23999
_cell_length_b     10.23999
_cell_length_c     3.95729
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  163.38491
_cell_volume       118.65147
_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 0.99477 0.00523 0.00000 1.00000
  Al2 Al 0.89752 0.10248 0.50000 1.00000
  Al3 Al 0.60746 0.39254 0.00000 1.00000
  Fe1 Fe 0.80197 0.19803 0.00000 1.00000
  Fe2 Fe 0.69913 0.30087 0.50000 1.00000
  Fe3 Fe 0.50321 0.49679 0.50000 1.00000
  Fe4 Fe 0.39586 0.60414 0.00000 1.00000
  Fe5 Fe 0.29559 0.70441 0.50000 1.00000
  Fe6 Fe 0.20555 0.79445 0.00000 1.00000
  Fe7 Fe 0.09838 0.90162 0.50000 1.00000
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