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MnOs3Ru2

Alexandria ALEX

Alex-ID: agm005691769 · Space group: C2/c (#15)

Basic Information

Formula
MnOs3Ru2
Alex-ID
agm005691769
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
165.80
ų
Cell a
5.3887
Å
Cell b
8.5013
Å
Cell c
4.6709
Å
α angle
56.84
°
β angle
90.00
°
γ angle
108.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnOs3Ru2
Mn
2.00 · 16.7%
Os
6.00 · 50.0%
Ru
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1319
eV/atom
Formation energy
0.1082
eV/atom
Corrected total energy
-121.5230
eV
Raw total energy
-121.5230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
12.8291
Total magnetisation
2.5411
μB

Additional Information

Prototype ID

AB2C3_845_spg15

Decomposition

MnOs3 OsRu2 MnOs

Computed at

2023-08-22 19:50:17.468835

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: agm005691769).

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 agm005691769
data_agm005691769
_cell_length_a     5.38871
_cell_length_b     8.50127
_cell_length_c     4.67095
_cell_angle_alpha  56.83965
_cell_angle_beta   90.00024
_cell_angle_gamma  108.47779
_cell_volume       165.79828
_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 0.87180 1.00000 0.25000 1.00000
  Mn2 Mn 0.12820 0.00000 0.75000 1.00000
  Os1 Os 0.62930 1.00000 0.75000 1.00000
  Os2 Os 0.37070 0.00000 0.25000 1.00000
  Os3 Os 0.71291 0.67211 0.91109 1.00000
  Os4 Os 0.04080 0.32789 0.58891 1.00000
  Os5 Os 0.95920 0.67211 0.41109 1.00000
  Os6 Os 0.28709 0.32789 0.08891 1.00000
  Ru1 Ru 0.46146 0.66913 0.41600 1.00000
  Ru2 Ru 0.20767 0.66913 0.91600 1.00000
  Ru3 Ru 0.79233 0.33087 0.08400 1.00000
  Ru4 Ru 0.53854 0.33087 0.58400 1.00000
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