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MnOsRu

Alexandria ALEX

Alex-ID: agm005608398 · Space group: Fddd (#70)

Basic Information

Formula
MnOsRu
Alex-ID
agm005608398
Elements
3
Sites
12
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
194.38
ų
Cell a
6.1622
Å
Cell b
6.1622
Å
Cell c
7.6451
Å
α angle
96.69
°
β angle
96.69
°
γ angle
135.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnOsRu
Mn
4.00 · 33.3%
Os
4.00 · 33.3%
Ru
4.00 · 33.3%

Energy & Stability

Energy above hull
0.6682
eV/atom
Formation energy
0.6453
eV/atom
Corrected total energy
-110.9569
eV
Raw total energy
-110.9569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
13.9850
Total magnetisation
11.5407
μB

Additional Information

Prototype ID

ABC_10964_spg70

Decomposition

OsRu5 Mn24Os5 MnOs

Computed at

2023-06-17 20:57:00.237203

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: agm005608398).

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 agm005608398
data_agm005608398
_cell_length_a     6.16223
_cell_length_b     6.16223
_cell_length_c     7.64506
_cell_angle_alpha  96.69445
_cell_angle_beta   96.69448
_cell_angle_gamma  135.29575
_cell_volume       194.38419
_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 0.62500 0.87500 0.25000 1.00000
  Mn2 Mn 0.62500 0.37500 0.25000 1.00000
  Mn3 Mn 0.62500 0.37500 0.75000 1.00000
  Mn4 Mn 0.12500 0.37500 0.75000 1.00000
  Os1 Os 0.20130 0.79870 1.00000 1.00000
  Os2 Os 0.45130 0.54870 0.50000 1.00000
  Os3 Os 0.79870 0.20130 0.00000 1.00000
  Os4 Os 0.04870 0.95130 0.50000 1.00000
  Ru1 Ru 0.08703 0.08703 0.17407 1.00000
  Ru2 Ru 0.91297 0.91297 0.82593 1.00000
  Ru3 Ru 0.33703 0.83703 0.67407 1.00000
  Ru4 Ru 0.16297 0.66297 0.32593 1.00000
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