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Mn2Al8Fe3

Alexandria ALEX

Alex-ID: agm005643950 · Space group: Cmmm (#65)

Basic Information

Formula
Mn2Al8Fe3
Alex-ID
agm005643950
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
196.28
ų
Cell a
4.1734
Å
Cell b
8.1988
Å
Cell c
7.0408
Å
α angle
125.44
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Al8Fe3
Mn
2.00 · 15.4%
Al
8.00 · 61.5%
Fe
3.00 · 23.1%

Energy & Stability

Energy above hull
0.2366
eV/atom
Formation energy
-0.0900
eV/atom
Corrected total energy
-74.8611
eV
Raw total energy
-74.8611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0139
eV
DOS at Fermi level
10.7054
Total magnetisation
9.0855
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

MnAl Al2Fe

Computed at

2023-06-18 16:23:21.005067

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: agm005643950).

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 agm005643950
data_agm005643950
_cell_length_a     4.17336
_cell_length_b     8.19880
_cell_length_c     7.04075
_cell_angle_alpha  125.43764
_cell_angle_beta   90.00001
_cell_angle_gamma  89.99999
_cell_volume       196.28067
_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 0.50000 0.23983 0.47834 1.00000
  Mn2 Mn 0.50000 0.76017 0.52166 1.00000
  Al1 Al 1.00000 0.61959 0.23906 1.00000
  Al2 Al 0.00000 0.38041 0.76094 1.00000
  Al3 Al 1.00000 0.12103 0.24413 1.00000
  Al4 Al 0.00000 0.87897 0.75587 1.00000
  Al5 Al 0.50000 0.61677 0.76299 1.00000
  Al6 Al 0.50000 0.14494 0.76165 1.00000
  Al7 Al 0.50000 0.85506 0.23835 1.00000
  Al8 Al 0.50000 0.38323 0.23701 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  Fe2 Fe 1.00000 0.24621 0.00070 1.00000
  Fe3 Fe 0.00000 0.75379 0.99930 1.00000
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