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Mn6Fe3Co2

Alexandria ALEX

Alex-ID: agm005606604 · Space group: C2/m (#12)

Basic Information

Formula
Mn6Fe3Co2
Alex-ID
agm005606604
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
125.41
ų
Cell a
4.2626
Å
Cell b
4.2303
Å
Cell c
8.1549
Å
α angle
85.40
°
β angle
80.84
°
γ angle
59.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn6Fe3Co2
Mn
6.00 · 54.5%
Fe
3.00 · 27.3%
Co
2.00 · 18.2%

Energy & Stability

Energy above hull
0.3176
eV/atom
Formation energy
0.2927
eV/atom
Corrected total energy
-91.4329
eV
Raw total energy
-91.4329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
14.0576
Total magnetisation
4.2682
μB

Additional Information

Prototype ID

A2B3C6_250_spg12

Decomposition

Fe5Co3 MnFe2Co3 Mn

Computed at

2023-06-12 16:38:01.627407

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: agm005606604).

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 agm005606604
data_agm005606604
_cell_length_a     4.26263
_cell_length_b     4.23034
_cell_length_c     8.15488
_cell_angle_alpha  85.40014
_cell_angle_beta   80.84080
_cell_angle_gamma  59.74721
_cell_volume       125.40528
_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 0.41018 0.66402 0.75106 1.00000
  Mn2 Mn 0.74609 0.00000 0.74543 1.00000
  Mn3 Mn 0.07420 0.33598 0.75106 1.00000
  Mn4 Mn 0.25391 0.00000 0.25457 1.00000
  Mn5 Mn 0.58982 0.33598 0.24894 1.00000
  Mn6 Mn 0.92580 0.66402 0.24894 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.33147 0.33707 0.00000 1.00000
  Fe3 Fe 0.66853 0.66293 0.00000 1.00000
  Co1 Co 0.17129 0.65742 0.50000 1.00000
  Co2 Co 0.82871 0.34258 0.50000 1.00000
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