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Mn6Fe2Co

Alexandria ALEX

Alex-ID: agm005690460 · Space group: P2_1/m (#11)

Basic Information

Formula
Mn6Fe2Co
Alex-ID
agm005690460
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
189.17
ų
Cell a
3.9459
Å
Cell b
6.5652
Å
Cell c
7.4361
Å
α angle
79.11
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn6Fe2Co
Mn
12.00 · 66.7%
Fe
4.00 · 22.2%
Co
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0473
eV/atom
Formation energy
0.0296
eV/atom
Corrected total energy
-157.5995
eV
Raw total energy
-157.5995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
22.5730
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1972_spg14

Decomposition

Fe2Co Mn

Computed at

2023-07-08 21:37:35.330325

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: agm005690460).

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 agm005690460
data_agm005690460
_cell_length_a     3.94586
_cell_length_b     6.56518
_cell_length_c     7.43612
_cell_angle_alpha  79.11044
_cell_angle_beta   90.00085
_cell_angle_gamma  90.00079
_cell_volume       189.16623
_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 0.60907 0.48254 1.00000
  Mn2 Mn 0.24999 0.60788 0.14804 1.00000
  Mn3 Mn 0.74999 0.39093 0.51746 1.00000
  Mn4 Mn 0.75001 0.39212 0.85196 1.00000
  Mn5 Mn 0.75000 0.05568 0.40542 1.00000
  Mn6 Mn 0.75000 0.71935 0.96385 1.00000
  Mn7 Mn 0.25000 0.94432 0.59458 1.00000
  Mn8 Mn 0.25000 0.28065 0.03615 1.00000
  Mn9 Mn 0.24997 0.94442 0.92399 1.00000
  Mn10 Mn 0.25003 0.94472 0.25919 1.00000
  Mn11 Mn 0.75003 0.05558 0.07601 1.00000
  Mn12 Mn 0.74997 0.05528 0.74081 1.00000
  Fe1 Fe 0.25002 0.61014 0.81444 1.00000
  Fe2 Fe 0.24999 0.27790 0.37166 1.00000
  Fe3 Fe 0.74998 0.38986 0.18556 1.00000
  Fe4 Fe 0.75001 0.72210 0.62834 1.00000
  Co1 Co 0.25000 0.27777 0.70382 1.00000
  Co2 Co 0.75000 0.72223 0.29618 1.00000
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