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Mn4Fe2Co

Alexandria ALEX

Alex-ID: agm005975554 · Space group: I4/mmm (#139)

Basic Information

Formula
Mn4Fe2Co
Alex-ID
agm005975554
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
85.73
ų
Cell a
6.9182
Å
Cell b
4.9354
Å
Cell c
4.9354
Å
α angle
60.58
°
β angle
45.50
°
γ angle
45.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4Fe2Co
Mn
4.00 · 57.1%
Fe
2.00 · 28.6%
Co
1.00 · 14.3%

Energy & Stability

Energy above hull
0.3946
eV/atom
Formation energy
0.3719
eV/atom
Corrected total energy
-58.1238
eV
Raw total energy
-58.1238
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
7.1419
Total magnetisation
3.2038
μB

Additional Information

Prototype ID

AB2C4_908_spg139

Decomposition

Fe2Co Mn

Computed at

2023-10-13 20:09:02

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: agm005975554).

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 agm005975554
data_agm005975554
_cell_length_a     6.91818
_cell_length_b     4.93538
_cell_length_c     4.93538
_cell_angle_alpha  60.57876
_cell_angle_beta   45.50269
_cell_angle_gamma  45.50271
_cell_volume       85.73489
_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 0.50022 0.50000 0.99956 1.00000
  Mn2 Mn 0.00022 0.99956 0.50000 1.00000
  Mn3 Mn 0.49978 0.00044 0.50000 1.00000
  Mn4 Mn 0.99978 0.50000 0.00044 1.00000
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
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