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MnAl4Fe

Alexandria ALEX

Alex-ID: agm096629192 · Space group: P4/mmm (#123)

Basic Information

Formula
MnAl4Fe
Alex-ID
agm096629192
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
94.24
ų
Cell a
5.9721
Å
Cell b
2.6442
Å
Cell c
5.9676
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnAl4Fe
Mn
1.00 · 16.7%
Al
4.00 · 66.7%
Fe
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0683
eV/atom
Formation energy
-0.2446
eV/atom
Corrected total energy
-34.0819
eV
Raw total energy
-34.0819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
3.2893
Total magnetisation
2.3161
μB

Additional Information

Prototype ID

ABC4_704_spg12

Decomposition

MnAl Mn4Al11 Al2Fe

Computed at

2025-04-15 15:36:24

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: agm096629192).

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 agm096629192
data_agm096629192
_cell_length_a     5.97213
_cell_length_b     2.64419
_cell_length_c     5.96756
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99539
_cell_angle_gamma  90.00000
_cell_volume       94.23630
_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 0.00000 0.50000 0.00000 1.00000
  Al1 Al 0.74884 0.00000 0.25103 1.00000
  Al2 Al 0.74884 0.00000 0.74890 1.00000
  Al3 Al 0.25116 0.00000 0.25110 1.00000
  Al4 Al 0.25116 0.00000 0.74897 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
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