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Mn12FeCo6

Alexandria ALEX

Alex-ID: agm006114073 · Space group: R-3 (#148)

Basic Information

Formula
Mn12FeCo6
Alex-ID
agm006114073
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
221.25
ų
Cell a
6.4159
Å
Cell b
6.4159
Å
Cell c
6.4159
Å
α angle
106.78
°
β angle
106.78
°
γ angle
106.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn12FeCo6
Mn
12.00 · 63.2%
Fe
1.00 · 5.3%
Co
6.00 · 31.6%

Energy & Stability

Energy above hull
0.1872
eV/atom
Formation energy
0.1742
eV/atom
Corrected total energy
-157.9312
eV
Raw total energy
-157.9312
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.2139
Total magnetisation
3.1317
μB

Additional Information

Prototype ID

AB6C12_39_spg148

Decomposition

MnFe2Co3 Mn3Co2 Mn3Co

Computed at

2023-08-26 00:22:17.667907

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: agm006114073).

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 agm006114073
data_agm006114073
_cell_length_a     6.41595
_cell_length_b     6.41595
_cell_length_c     6.41595
_cell_angle_alpha  106.78098
_cell_angle_beta   106.78099
_cell_angle_gamma  106.78098
_cell_volume       221.25304
_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 0.28845 0.07926 0.37844 1.00000
  Mn2 Mn 0.07926 0.37844 0.28845 1.00000
  Mn3 Mn 0.37844 0.28845 0.07926 1.00000
  Mn4 Mn 0.71155 0.92074 0.62156 1.00000
  Mn5 Mn 0.92074 0.62156 0.71155 1.00000
  Mn6 Mn 0.62156 0.71155 0.92074 1.00000
  Mn7 Mn 0.15100 0.00865 0.68182 1.00000
  Mn8 Mn 0.31818 0.84900 0.99135 1.00000
  Mn9 Mn 0.99135 0.31818 0.84900 1.00000
  Mn10 Mn 0.84900 0.99135 0.31818 1.00000
  Mn11 Mn 0.68182 0.15100 0.00865 1.00000
  Mn12 Mn 0.00865 0.68182 0.15100 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.23864 0.41667 0.67772 1.00000
  Co2 Co 0.58333 0.32228 0.76136 1.00000
  Co3 Co 0.32228 0.76136 0.58333 1.00000
  Co4 Co 0.76136 0.58333 0.32228 1.00000
  Co5 Co 0.41667 0.67772 0.23864 1.00000
  Co6 Co 0.67772 0.23864 0.41667 1.00000
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