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Mn(Fe2Co)6

Alexandria ALEX

Alex-ID: agm006120983 · Space group: R-3m (#166)

Basic Information

Formula
Mn(Fe2Co)6
Alex-ID
agm006120983
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
249.31
ų
Cell a
6.6023
Å
Cell b
6.6027
Å
Cell c
6.6022
Å
α angle
105.42
°
β angle
105.42
°
γ angle
105.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(Fe2Co)6
Mn
1.00 · 5.3%
Fe
12.00 · 63.2%
Co
6.00 · 31.6%

Energy & Stability

Energy above hull
0.4623
eV/atom
Formation energy
0.4123
eV/atom
Corrected total energy
-145.6316
eV
Raw total energy
-145.6316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
13.5410
Total magnetisation
45.5868
μB

Additional Information

Prototype ID

AB6C12_10_spg166

Decomposition

Fe2Co Mn

Computed at

2023-09-03 20:40:20.128237

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: agm006120983).

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 agm006120983
data_agm006120983
_cell_length_a     6.60232
_cell_length_b     6.60273
_cell_length_c     6.60222
_cell_angle_alpha  105.42112
_cell_angle_beta   105.41558
_cell_angle_gamma  105.42185
_cell_volume       249.30692
_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 0.00001 0.00001 0.99998 1.00000
  Fe1 Fe 0.88421 0.11579 0.49997 1.00000
  Fe2 Fe 0.37196 0.11863 0.37196 1.00000
  Fe3 Fe 0.37199 0.37201 0.11865 1.00000
  Fe4 Fe 0.88135 0.62799 0.62801 1.00000
  Fe5 Fe 0.62802 0.62799 0.88135 1.00000
  Fe6 Fe 0.62804 0.88136 0.62804 1.00000
  Fe7 Fe 0.50004 0.88420 0.11579 1.00000
  Fe8 Fe 0.11579 0.49999 0.88421 1.00000
  Fe9 Fe 0.11579 0.88420 0.50003 1.00000
  Fe10 Fe 0.49997 0.11579 0.88421 1.00000
  Fe11 Fe 0.88421 0.50000 0.11579 1.00000
  Fe12 Fe 0.11864 0.37200 0.37198 1.00000
  Co1 Co 0.70414 0.30126 0.70414 1.00000
  Co2 Co 0.70416 0.70416 0.30131 1.00000
  Co3 Co 0.30130 0.70416 0.70416 1.00000
  Co4 Co 0.29584 0.29584 0.69870 1.00000
  Co5 Co 0.29586 0.69873 0.29586 1.00000
  Co6 Co 0.69870 0.29584 0.29584 1.00000
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