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Mn2Al2Fe

Alexandria ALEX

Alex-ID: agm002908142 · Space group: I4/mmm (#139)

Basic Information

Formula
Mn2Al2Fe
Alex-ID
agm002908142
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
66.77
ų
Cell a
3.1679
Å
Cell b
3.1679
Å
Cell c
7.0203
Å
α angle
76.96
°
β angle
76.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Al2Fe
Mn
2.00 · 40.0%
Fe
1.00 · 20.0%
Al
2.00 · 40.0%

Energy & Stability

Energy above hull
0.5229
eV/atom
Formation energy
0.2459
eV/atom
Corrected total energy
-33.0636
eV
Raw total energy
-33.0636
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
6.4577
Total magnetisation
2.4628
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Mn2Al2Fe

Computed at

2016-12-05 15:40:33

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: agm002908142).

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 agm002908142
data_agm002908142
_cell_length_a     3.16790
_cell_length_b     3.16790
_cell_length_c     7.02028
_cell_angle_alpha  76.96036
_cell_angle_beta   76.96036
_cell_angle_gamma  90.00000
_cell_volume       66.76998
_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
  Mn1 Mn 0.75000 0.25000 0.50000 1.00000
  Mn2 Mn 0.25000 0.75000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.40317 0.40317 0.19366 1.00000
  Al2 Al 0.59683 0.59683 0.80634 1.00000
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