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MnAl5Fe6

Alexandria ALEX

Alex-ID: agm006115161 · Space group: Cmmm (#65)

Basic Information

Formula
MnAl5Fe6
Alex-ID
agm006115161
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
140.01
ų
Cell a
4.0452
Å
Cell b
5.7101
Å
Cell c
6.3905
Å
α angle
90.00
°
β angle
71.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnAl5Fe6
Mn
1.00 · 8.3%
Al
5.00 · 41.7%
Fe
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-0.2725
eV/atom
Corrected total energy
-81.9434
eV
Raw total energy
-81.9434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
14.2752
Total magnetisation
4.8476
μB

Additional Information

Prototype ID

AB5C6_95_spg12

Decomposition

Mn2Al2Fe AlFe AlFe4

Computed at

2023-09-16 00:31:30.583004

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: agm006115161).

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 agm006115161
data_agm006115161
_cell_length_a     4.04523
_cell_length_b     5.71011
_cell_length_c     6.39053
_cell_angle_alpha  89.99966
_cell_angle_beta   71.52632
_cell_angle_gamma  90.00004
_cell_volume       140.00640
_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 0.66561 0.50000 0.66906 1.00000
  Al2 Al 0.33543 0.00000 0.32886 1.00000
  Al3 Al 0.00000 0.50000 0.00000 1.00000
  Al4 Al 0.66457 1.00000 0.67114 1.00000
  Al5 Al 0.33439 0.50000 0.33094 1.00000
  Fe1 Fe 0.83362 0.75227 0.33247 1.00000
  Fe2 Fe 0.83362 0.24773 0.33247 1.00000
  Fe3 Fe 0.50000 0.24663 0.00000 1.00000
  Fe4 Fe 0.50000 0.75337 1.00000 1.00000
  Fe5 Fe 0.16638 0.75227 0.66753 1.00000
  Fe6 Fe 0.16638 0.24773 0.66753 1.00000
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