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Mn(AlFe2)2

Alexandria ALEX

Alex-ID: agm005995070 · Space group: I4/mmm (#139)

Basic Information

Formula
Mn(AlFe2)2
Alex-ID
agm005995070
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
93.88
ų
Cell a
5.2342
Å
Cell b
5.2342
Å
Cell c
5.2342
Å
α angle
82.63
°
β angle
124.35
°
γ angle
124.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(AlFe2)2
Mn
1.00 · 14.3%
Al
2.00 · 28.6%
Fe
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2483
eV/atom
Formation energy
0.0293
eV/atom
Corrected total energy
-50.3060
eV
Raw total energy
-50.3060
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5101
Total magnetisation
10.9479
μB

Additional Information

Prototype ID

AB2C4_908_spg139

Decomposition

Mn2Al2Fe AlFe AlFe4

Computed at

2023-08-28 15:56:10

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: agm005995070).

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 agm005995070
data_agm005995070
_cell_length_a     5.23415
_cell_length_b     5.23415
_cell_length_c     5.23415
_cell_angle_alpha  82.62563
_cell_angle_beta   124.34509
_cell_angle_gamma  124.34509
_cell_volume       93.88313
_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 0.00000 0.00000 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.50000 0.00000 0.50000 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.50000 0.50000 1.00000
  Fe3 Fe 0.00000 0.00000 0.50000 1.00000
  Fe4 Fe 0.00000 0.50000 0.00000 1.00000
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