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Mn3(Os2Ru)2

Alexandria ALEX

Alex-ID: agm005686104 · Space group: C2/c (#15)

Basic Information

Formula
Mn3(Os2Ru)2
Alex-ID
agm005686104
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
249.24
ų
Cell a
4.3899
Å
Cell b
7.8443
Å
Cell c
7.8443
Å
α angle
69.32
°
β angle
82.19
°
γ angle
82.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3(Os2Ru)2
Mn
6.00 · 33.3%
Os
8.00 · 44.4%
Ru
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2108
eV/atom
Formation energy
0.1848
eV/atom
Corrected total energy
-178.6318
eV
Raw total energy
-178.6318
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
16.9533
Total magnetisation
13.1869
μB

Additional Information

Prototype ID

A2B3C4_573_spg15

Decomposition

OsRu2 MnOs

Computed at

2023-06-27 11:12:06.323463

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: agm005686104).

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 agm005686104
data_agm005686104
_cell_length_a     4.38993
_cell_length_b     7.84430
_cell_length_c     7.84430
_cell_angle_alpha  69.31796
_cell_angle_beta   82.18660
_cell_angle_gamma  82.18657
_cell_volume       249.24189
_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 0.08432 0.99017 0.67488 1.00000
  Mn2 Mn 0.41568 0.32512 0.00983 1.00000
  Mn3 Mn 0.91568 0.00983 0.32512 1.00000
  Mn4 Mn 0.58432 0.67488 0.99017 1.00000
  Mn5 Mn 0.25000 0.34469 0.65531 1.00000
  Mn6 Mn 0.75000 0.65531 0.34469 1.00000
  Os1 Os 0.53484 0.04171 0.82815 1.00000
  Os2 Os 0.96516 0.17185 0.95829 1.00000
  Os3 Os 0.46516 0.95829 0.17185 1.00000
  Os4 Os 0.03484 0.82815 0.04171 1.00000
  Os5 Os 0.63005 0.83756 0.62614 1.00000
  Os6 Os 0.86995 0.37386 0.16244 1.00000
  Os7 Os 0.36995 0.16244 0.37386 1.00000
  Os8 Os 0.13005 0.62614 0.83756 1.00000
  Ru1 Ru 0.20073 0.71079 0.49405 1.00000
  Ru2 Ru 0.29927 0.50595 0.28921 1.00000
  Ru3 Ru 0.79927 0.28921 0.50595 1.00000
  Ru4 Ru 0.70073 0.49405 0.71079 1.00000
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