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Mn2Fe3Os4

Alexandria ALEX

Alex-ID: agm005687079 · Space group: C2/c (#15)

Basic Information

Formula
Mn2Fe3Os4
Alex-ID
agm005687079
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
230.29
ų
Cell a
4.4008
Å
Cell b
7.4942
Å
Cell c
7.4942
Å
α angle
70.75
°
β angle
82.46
°
γ angle
82.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Fe3Os4
Mn
4.00 · 22.2%
Fe
6.00 · 33.3%
Os
8.00 · 44.4%

Energy & Stability

Energy above hull
0.2191
eV/atom
Formation energy
0.1991
eV/atom
Corrected total energy
-173.7081
eV
Raw total energy
-173.7081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
20.5490
Total magnetisation
5.7566
μB

Additional Information

Prototype ID

A2B3C4_573_spg15

Decomposition

MnOs3 Fe MnOs

Computed at

2023-06-27 10:59:39.132476

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: agm005687079).

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 agm005687079
data_agm005687079
_cell_length_a     4.40082
_cell_length_b     7.49416
_cell_length_c     7.49416
_cell_angle_alpha  70.74552
_cell_angle_beta   82.45789
_cell_angle_gamma  82.45789
_cell_volume       230.29222
_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 0.19463 0.72607 0.47104 1.00000
  Mn2 Mn 0.30537 0.52896 0.27393 1.00000
  Mn3 Mn 0.80537 0.27393 0.52896 1.00000
  Mn4 Mn 0.69463 0.47104 0.72607 1.00000
  Fe1 Fe 0.08264 0.97951 0.66925 1.00000
  Fe2 Fe 0.41736 0.33075 0.02049 1.00000
  Fe3 Fe 0.91736 0.02049 0.33075 1.00000
  Fe4 Fe 0.58264 0.66925 0.97951 1.00000
  Fe5 Fe 0.25000 0.36512 0.63488 1.00000
  Fe6 Fe 0.75000 0.63488 0.36512 1.00000
  Os1 Os 0.52545 0.04687 0.82007 1.00000
  Os2 Os 0.97455 0.17993 0.95313 1.00000
  Os3 Os 0.47455 0.95313 0.17993 1.00000
  Os4 Os 0.02545 0.82007 0.04687 1.00000
  Os5 Os 0.61936 0.81820 0.61748 1.00000
  Os6 Os 0.88064 0.38252 0.18180 1.00000
  Os7 Os 0.38064 0.18180 0.38252 1.00000
  Os8 Os 0.11936 0.61748 0.81820 1.00000
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