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MgOsRu

Alexandria ALEX

Alex-ID: agm003100877 · Space group: Pnma (#62)

Basic Information

Formula
MgOsRu
Alex-ID
agm003100877
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
205.10
ų
Cell a
6.7344
Å
Cell b
4.2089
Å
Cell c
7.2359
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgOsRu
Ru
4.00 · 33.3%
Mg
4.00 · 33.3%
Os
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2501
eV/atom
Formation energy
0.1617
eV/atom
Corrected total energy
-86.4602
eV
Raw total energy
-86.4602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0326
eV
DOS at Fermi level
7.5175
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6_spg62

Decomposition

Os5Ru Os2Ru Mg3Ru2

Computed at

2015-07-16 19:17:13

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: agm003100877).

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 agm003100877
data_agm003100877
_cell_length_a     6.73438
_cell_length_b     4.20891
_cell_length_c     7.23593
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       205.09797
_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
  Ru1 Ru 0.82063 0.25000 0.40641 1.00000
  Ru2 Ru 0.67937 0.75000 0.90641 1.00000
  Ru3 Ru 0.17937 0.75000 0.59359 1.00000
  Ru4 Ru 0.32063 0.25000 0.09359 1.00000
  Mg1 Mg 0.00206 0.25000 0.81975 1.00000
  Mg2 Mg 0.49794 0.75000 0.31975 1.00000
  Mg3 Mg 0.99794 0.75000 0.18025 1.00000
  Mg4 Mg 0.50206 0.25000 0.68025 1.00000
  Os1 Os 0.17932 0.25000 0.40959 1.00000
  Os2 Os 0.32068 0.75000 0.90959 1.00000
  Os3 Os 0.82068 0.75000 0.59041 1.00000
  Os4 Os 0.67932 0.25000 0.09041 1.00000
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