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HEAS Data Platform · Materials Science Database

MnAl4Fe3

Alexandria ALEX

Alex-ID: agm018238680 · Space group: Pmmm (#47)

Basic Information

Formula
MnAl4Fe3
Alex-ID
agm018238680
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
97.04
ų
Cell a
2.9085
Å
Cell b
4.0726
Å
Cell c
8.1920
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnAl4Fe3
Mn
1.00 · 12.5%
Al
4.00 · 50.0%
Fe
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0150
eV/atom
Formation energy
-0.3000
eV/atom
Corrected total energy
-51.9397
eV
Raw total energy
-51.9397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
9.1736
Total magnetisation
4.0210
μB

Additional Information

Prototype ID

AB3C4_311_spg25

Decomposition

Mn2Al2Fe AlFe Al2Fe

Computed at

2025-07-01 15:44:07

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: agm018238680).

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 agm018238680
data_agm018238680
_cell_length_a     2.90851
_cell_length_b     4.07260
_cell_length_c     8.19200
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       97.03589
_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 0.50000 0.00000 0.50000 1.00000
  Al2 Al 0.50000 0.50000 0.73910 1.00000
  Al3 Al 0.50000 0.00000 0.00000 1.00000
  Al4 Al 0.50000 0.50000 0.26090 1.00000
  Fe1 Fe 0.00000 0.00000 0.24450 1.00000
  Fe2 Fe 0.00000 0.50000 0.50000 1.00000
  Fe3 Fe 0.00000 0.00000 0.75550 1.00000
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