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Mn3Fe2Co

Alexandria ALEX

Alex-ID: agm005696364 · Space group: C2/c (#15)

Basic Information

Formula
Mn3Fe2Co
Alex-ID
agm005696364
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
127.01
ų
Cell a
4.2622
Å
Cell b
4.9329
Å
Cell c
6.5249
Å
α angle
112.21
°
β angle
89.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Fe2Co
Mn
6.00 · 50.0%
Fe
4.00 · 33.3%
Co
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1185
eV/atom
Formation energy
0.0921
eV/atom
Corrected total energy
-102.0111
eV
Raw total energy
-102.0111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
15.9472
Total magnetisation
1.7309
μB

Additional Information

Prototype ID

AB2C3_845_spg15

Decomposition

Fe2Co Mn

Computed at

2023-08-22 18:57:13.942830

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: agm005696364).

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 agm005696364
data_agm005696364
_cell_length_a     4.26219
_cell_length_b     4.93294
_cell_length_c     6.52485
_cell_angle_alpha  112.20831
_cell_angle_beta   89.97825
_cell_angle_gamma  89.99827
_cell_volume       127.00880
_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 0.25000 0.37093 0.00000 1.00000
  Mn2 Mn 0.75000 0.62907 1.00000 1.00000
  Mn3 Mn 0.07951 0.29068 0.33753 1.00000
  Mn4 Mn 0.42049 0.95316 0.66247 1.00000
  Mn5 Mn 0.57951 0.04684 0.33753 1.00000
  Mn6 Mn 0.92049 0.70932 0.66247 1.00000
  Fe1 Fe 0.58327 0.54287 0.33532 1.00000
  Fe2 Fe 0.08327 0.79245 0.33532 1.00000
  Fe3 Fe 0.91673 0.20755 0.66468 1.00000
  Fe4 Fe 0.41673 0.45713 0.66468 1.00000
  Co1 Co 0.75000 0.12748 1.00000 1.00000
  Co2 Co 0.25000 0.87252 0.00000 1.00000
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