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Mn2FeCo6

Alexandria ALEX

Alex-ID: agm005758869 · Space group: Immm (#71)

Basic Information

Formula
Mn2FeCo6
Alex-ID
agm005758869
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
114.18
ų
Cell a
4.0544
Å
Cell b
6.6435
Å
Cell c
6.6435
Å
α angle
42.48
°
β angle
72.23
°
γ angle
72.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2FeCo6
Mn
2.00 · 22.2%
Fe
1.00 · 11.1%
Co
6.00 · 66.7%

Energy & Stability

Energy above hull
0.4281
eV/atom
Formation energy
0.4097
eV/atom
Corrected total energy
-65.8568
eV
Raw total energy
-65.8568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
10.2802
Total magnetisation
19.4849
μB

Additional Information

Prototype ID

AB2C6_686_spg71

Decomposition

MnFe2Co3 Mn3Co2 Co

Computed at

2023-07-08 17:25:22.732821

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: agm005758869).

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 agm005758869
data_agm005758869
_cell_length_a     4.05443
_cell_length_b     6.64350
_cell_length_c     6.64350
_cell_angle_alpha  42.47735
_cell_angle_beta   72.23309
_cell_angle_gamma  72.23309
_cell_volume       114.18318
_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 0.11011 0.38985 0.38985 1.00000
  Mn2 Mn 0.88989 0.61015 0.61015 1.00000
  Fe1 Fe 1.00000 0.00000 0.00000 1.00000
  Co1 Co 0.30231 0.95613 0.43924 1.00000
  Co2 Co 0.69769 0.04387 0.56076 1.00000
  Co3 Co 0.69769 0.56076 0.04387 1.00000
  Co4 Co 0.50000 0.26416 0.73584 1.00000
  Co5 Co 0.50000 0.73584 0.26416 1.00000
  Co6 Co 0.30231 0.43924 0.95613 1.00000
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