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Mn12Fe2Co5

Alexandria ALEX

Alex-ID: agm005687640 · Space group: C2/m (#12)

Basic Information

Formula
Mn12Fe2Co5
Alex-ID
agm005687640
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
221.00
ų
Cell a
7.1675
Å
Cell b
6.4825
Å
Cell c
5.7115
Å
α angle
88.34
°
β angle
90.00
°
γ angle
123.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn12Fe2Co5
Mn
12.00 · 63.2%
Fe
2.00 · 10.5%
Co
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1991
eV/atom
Formation energy
0.1799
eV/atom
Corrected total energy
-159.1605
eV
Raw total energy
-159.1605
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
23.3664
Total magnetisation
13.0209
μB

Additional Information

Prototype ID

A2B5C12_32_spg12

Decomposition

Mn5Co MnFe2Co3 Mn

Computed at

2023-06-26 03:10:21.788161

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: agm005687640).

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 agm005687640
data_agm005687640
_cell_length_a     7.16749
_cell_length_b     6.48246
_cell_length_c     5.71155
_cell_angle_alpha  88.33614
_cell_angle_beta   90.00000
_cell_angle_gamma  123.56186
_cell_volume       221.00031
_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 0.86002 0.72005 0.11098 1.00000
  Mn2 Mn 0.03923 0.61799 0.79117 1.00000
  Mn3 Mn 0.57876 0.61799 0.79117 1.00000
  Mn4 Mn 0.17652 0.79720 0.38861 1.00000
  Mn5 Mn 0.62068 0.79720 0.38861 1.00000
  Mn6 Mn 0.44373 0.88746 0.71042 1.00000
  Mn7 Mn 0.55627 0.11254 0.28958 1.00000
  Mn8 Mn 0.82348 0.20280 0.61139 1.00000
  Mn9 Mn 0.37932 0.20280 0.61139 1.00000
  Mn10 Mn 0.96077 0.38201 0.20883 1.00000
  Mn11 Mn 0.42124 0.38201 0.20883 1.00000
  Mn12 Mn 0.13998 0.27995 0.88902 1.00000
  Fe1 Fe 0.75112 1.00000 0.00000 1.00000
  Fe2 Fe 0.24888 0.00000 1.00000 1.00000
  Co1 Co 0.23873 0.47746 0.50960 1.00000
  Co2 Co 0.34608 0.69217 0.08936 1.00000
  Co3 Co 0.00000 0.00000 0.50000 1.00000
  Co4 Co 0.65392 0.30783 0.91064 1.00000
  Co5 Co 0.76127 0.52254 0.49040 1.00000
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