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Mn3(OsRu2)2

Alexandria ALEX

Alex-ID: agm005666647 · Space group: C2/c (#15)

Basic Information

Formula
Mn3(OsRu2)2
Alex-ID
agm005666647
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
241.70
ų
Cell a
4.7085
Å
Cell b
7.3023
Å
Cell c
7.3023
Å
α angle
83.95
°
β angle
79.25
°
γ angle
79.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3(OsRu2)2
Mn
6.00 · 33.3%
Os
4.00 · 22.2%
Ru
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1976
eV/atom
Formation energy
0.1787
eV/atom
Corrected total energy
-170.9258
eV
Raw total energy
-170.9258
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
22.1253
Total magnetisation
2.6350
μB

Additional Information

Prototype ID

A2B3C4_369_spg15

Decomposition

OsRu5 Mn24Os5 MnOs

Computed at

2023-06-27 11:09:53.810586

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: agm005666647).

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 agm005666647
data_agm005666647
_cell_length_a     4.70855
_cell_length_b     7.30234
_cell_length_c     7.30234
_cell_angle_alpha  83.95093
_cell_angle_beta   79.25403
_cell_angle_gamma  79.25401
_cell_volume       241.70091
_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 0.03694 0.05378 0.13945 1.00000
  Mn2 Mn 0.46306 0.86055 0.94622 1.00000
  Mn3 Mn 0.96306 0.94622 0.86055 1.00000
  Mn4 Mn 0.53694 0.13945 0.05378 1.00000
  Mn5 Mn 0.25000 0.51355 0.48645 1.00000
  Mn6 Mn 0.75000 0.48645 0.51355 1.00000
  Os1 Os 0.62386 0.21313 0.35848 1.00000
  Os2 Os 0.87614 0.64152 0.78687 1.00000
  Os3 Os 0.37614 0.78687 0.64152 1.00000
  Os4 Os 0.12386 0.35848 0.21313 1.00000
  Ru1 Ru 0.45921 0.86266 0.28503 1.00000
  Ru2 Ru 0.04079 0.71497 0.13734 1.00000
  Ru3 Ru 0.54079 0.13734 0.71497 1.00000
  Ru4 Ru 0.95921 0.28503 0.86266 1.00000
  Ru5 Ru 0.10270 0.14459 0.52794 1.00000
  Ru6 Ru 0.39730 0.47206 0.85541 1.00000
  Ru7 Ru 0.89730 0.85541 0.47206 1.00000
  Ru8 Ru 0.60270 0.52794 0.14459 1.00000
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