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Mn(OsRu3)2

Alexandria ALEX

Alex-ID: agm005772084 · Space group: C2/c (#15)

Basic Information

Formula
Mn(OsRu3)2
Alex-ID
agm005772084
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
254.51
ų
Cell a
5.1712
Å
Cell b
7.4702
Å
Cell c
7.4702
Å
α angle
64.96
°
β angle
78.86
°
γ angle
78.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(OsRu3)2
Mn
2.00 · 11.1%
Os
4.00 · 22.2%
Ru
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2916
eV/atom
Formation energy
0.2746
eV/atom
Corrected total energy
-169.6263
eV
Raw total energy
-169.6263
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
18.6373
Total magnetisation
2.2020
μB

Additional Information

Prototype ID

AB2C6_2025_spg15

Decomposition

OsRu5 Mn24Os5 MnOs

Computed at

2023-07-08 18:47:10.449645

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: agm005772084).

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 agm005772084
data_agm005772084
_cell_length_a     5.17119
_cell_length_b     7.47025
_cell_length_c     7.47025
_cell_angle_alpha  64.96164
_cell_angle_beta   78.85891
_cell_angle_gamma  78.85891
_cell_volume       254.50599
_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 0.25000 0.07637 0.92363 1.00000
  Mn2 Mn 0.75000 0.92363 0.07637 1.00000
  Os1 Os 0.09368 0.71032 0.63798 1.00000
  Os2 Os 0.40632 0.36202 0.28968 1.00000
  Os3 Os 0.90632 0.28968 0.36202 1.00000
  Os4 Os 0.59368 0.63798 0.71032 1.00000
  Ru1 Ru 0.49765 0.66347 0.34089 1.00000
  Ru2 Ru 0.00235 0.65911 0.33653 1.00000
  Ru3 Ru 0.50235 0.33653 0.65911 1.00000
  Ru4 Ru 0.99765 0.34089 0.66347 1.00000
  Ru5 Ru 0.70905 0.97879 0.38613 1.00000
  Ru6 Ru 0.79095 0.61387 0.02121 1.00000
  Ru7 Ru 0.29095 0.02121 0.61387 1.00000
  Ru8 Ru 0.20905 0.38613 0.97879 1.00000
  Ru9 Ru 0.27443 0.73552 0.99460 1.00000
  Ru10 Ru 0.22557 0.00540 0.26448 1.00000
  Ru11 Ru 0.72557 0.26448 0.00540 1.00000
  Ru12 Ru 0.77443 0.99460 0.73552 1.00000
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