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Mn2Fe3Os

Alexandria ALEX

Alex-ID: agm005877978 · Space group: C2/m (#12)

Basic Information

Formula
Mn2Fe3Os
Alex-ID
agm005877978
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
144.21
ų
Cell a
4.0333
Å
Cell b
6.3992
Å
Cell c
6.5554
Å
α angle
66.72
°
β angle
72.08
°
γ angle
71.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Fe3Os
Mn
4.00 · 33.3%
Fe
6.00 · 50.0%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1016
eV/atom
Formation energy
0.0888
eV/atom
Corrected total energy
-108.8483
eV
Raw total energy
-108.8483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
10.2891
Total magnetisation
20.4098
μB

Additional Information

Prototype ID

AB2C3_1032_spg12

Decomposition

Mn24Os5 Fe MnOs

Computed at

2023-08-22 18:24:22.283429

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: agm005877978).

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 agm005877978
data_agm005877978
_cell_length_a     4.03326
_cell_length_b     6.39921
_cell_length_c     6.55543
_cell_angle_alpha  66.71734
_cell_angle_beta   72.08372
_cell_angle_gamma  71.63092
_cell_volume       144.20763
_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 0.46142 0.20741 0.86974 1.00000
  Mn2 Mn 0.53858 0.79259 0.13026 1.00000
  Mn3 Mn 0.21136 0.45138 0.12591 1.00000
  Mn4 Mn 0.78864 0.54862 0.87409 1.00000
  Fe1 Fe 0.71191 0.96246 0.61371 1.00000
  Fe2 Fe 0.04050 0.29807 0.62092 1.00000
  Fe3 Fe 0.37971 0.61997 0.62060 1.00000
  Fe4 Fe 0.62029 0.38003 0.37940 1.00000
  Fe5 Fe 0.95950 0.70193 0.37908 1.00000
  Fe6 Fe 0.28809 0.03754 0.38629 1.00000
  Os1 Os 0.12932 0.86468 0.87668 1.00000
  Os2 Os 0.87068 0.13532 0.12332 1.00000
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