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Mn(Fe4Co)2

Alexandria ALEX

Alex-ID: agm005959797 · Space group: C2/m (#12)

Basic Information

Formula
Mn(Fe4Co)2
Alex-ID
agm005959797
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
125.44
ų
Cell a
2.4805
Å
Cell b
6.2334
Å
Cell c
9.3377
Å
α angle
61.51
°
β angle
82.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(Fe4Co)2
Mn
1.00 · 9.1%
Fe
8.00 · 72.7%
Co
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1293
eV/atom
Formation energy
0.0989
eV/atom
Corrected total energy
-90.0310
eV
Raw total energy
-90.0310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
12.3086
Total magnetisation
18.3813
μB

Additional Information

Prototype ID

AB2C8_1216_spg12

Decomposition

Fe4Co Mn

Computed at

2023-10-20 11:48:20

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: agm005959797).

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 agm005959797
data_agm005959797
_cell_length_a     2.48049
_cell_length_b     6.23338
_cell_length_c     9.33773
_cell_angle_alpha  61.51176
_cell_angle_beta   82.36730
_cell_angle_gamma  90.00002
_cell_volume       125.43902
_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 0.99939 0.00026 0.96970 1.00000
  Fe1 Fe 0.90595 0.54323 0.16015 1.00000
  Fe2 Fe 0.17859 0.90831 0.60693 1.00000
  Fe3 Fe 0.36415 0.82081 0.24014 1.00000
  Fe4 Fe 0.45791 0.27679 0.05385 1.00000
  Fe5 Fe 0.63460 0.17969 0.69926 1.00000
  Fe6 Fe 0.81581 0.09220 0.33246 1.00000
  Fe7 Fe 0.09641 0.45729 0.77924 1.00000
  Fe8 Fe 0.54207 0.72374 0.88554 1.00000
  Co1 Co 0.26998 0.36531 0.42950 1.00000
  Co2 Co 0.72980 0.63520 0.50989 1.00000
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