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V3Os2Ru

Alexandria ALEX

Alex-ID: agm005708755 · Space group: Cmmm (#65)

Basic Information

Formula
V3Os2Ru
Alex-ID
agm005708755
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
165.08
ų
Cell a
4.2764
Å
Cell b
6.7705
Å
Cell c
6.0091
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3Os2Ru
V
6.00 · 50.0%
Os
4.00 · 33.3%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0497
eV/atom
Formation energy
-0.2373
eV/atom
Corrected total energy
-121.0298
eV
Raw total energy
-121.0298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
15.8151
Total magnetisation
1.5811
μB

Additional Information

Prototype ID

AB2C3_2157_spg65

Decomposition

V5Os3 VOs5 V3Ru5

Computed at

2023-08-29 23:26:42.919922

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: agm005708755).

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 agm005708755
data_agm005708755
_cell_length_a     4.27638
_cell_length_b     6.77047
_cell_length_c     6.00908
_cell_angle_alpha  90.00008
_cell_angle_beta   90.00025
_cell_angle_gamma  71.59024
_cell_volume       165.07738
_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
  V1 V 0.83589 0.32826 0.74881 1.00000
  V2 V 0.49998 1.00000 0.24902 1.00000
  V3 V 0.16411 0.67174 0.25119 1.00000
  V4 V 0.83585 0.32826 0.25119 1.00000
  V5 V 0.16415 0.67174 0.74881 1.00000
  V6 V 0.50002 0.00000 0.75098 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.00000 0.00000 0.50000 1.00000
  Os3 Os 0.33185 0.33630 0.50000 1.00000
  Os4 Os 0.66815 0.66370 0.50000 1.00000
  Ru1 Ru 0.32917 0.34166 1.00000 1.00000
  Ru2 Ru 0.67083 0.65834 0.00000 1.00000
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