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Mn4FeCo3

Alexandria ALEX

Alex-ID: agm006046641 · Space group: C2/m (#12)

Basic Information

Formula
Mn4FeCo3
Alex-ID
agm006046641
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
91.29
ų
Cell a
2.7510
Å
Cell b
4.1050
Å
Cell c
8.2740
Å
α angle
97.66
°
β angle
99.55
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4FeCo3
Mn
4.00 · 50.0%
Co
3.00 · 37.5%
Fe
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0788
eV/atom
Formation energy
0.0563
eV/atom
Corrected total energy
-66.0617
eV
Raw total energy
-66.0617
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
5.8333
Total magnetisation
8.9414
μB

Additional Information

Prototype ID

AB3C4_418_spg12

Decomposition

MnFe2Co3 Mn3Co2 Mn3Co

Computed at

2023-09-30 11:24:31.481101

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: agm006046641).

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 agm006046641
data_agm006046641
_cell_length_a     2.75098
_cell_length_b     4.10501
_cell_length_c     8.27403
_cell_angle_alpha  97.66232
_cell_angle_beta   99.55171
_cell_angle_gamma  90.02522
_cell_volume       91.29450
_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 0.74697 0.23347 0.49404 1.00000
  Mn2 Mn 0.25303 0.76653 0.50596 1.00000
  Mn3 Mn 0.37139 0.43524 0.74201 1.00000
  Mn4 Mn 0.62861 0.56476 0.25799 1.00000
  Co1 Co 0.00000 0.50000 0.00000 1.00000
  Co2 Co 0.87799 0.94096 0.75546 1.00000
  Co3 Co 0.12201 0.05904 0.24454 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
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