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VOs3Ru

Alexandria ALEX

Alex-ID: agm005758273 · Space group: P2_1/m (#11)

Basic Information

Formula
VOs3Ru
Alex-ID
agm005758273
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
140.86
ų
Cell a
4.3550
Å
Cell b
4.7049
Å
Cell c
7.2809
Å
α angle
109.23
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VOs3Ru
V
2.00 · 20.0%
Os
6.00 · 60.0%
Ru
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0722
eV/atom
Formation energy
-0.0629
eV/atom
Corrected total energy
-104.7967
eV
Raw total energy
-104.7967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
9.3293
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4831_spg36

Decomposition

VOs5 Os2Ru V3Ru5

Computed at

2023-07-06 04:14:55.083173

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: agm005758273).

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 agm005758273
data_agm005758273
_cell_length_a     4.35503
_cell_length_b     4.70487
_cell_length_c     7.28092
_cell_angle_alpha  109.22939
_cell_angle_beta   89.99997
_cell_angle_gamma  90.00005
_cell_volume       140.86140
_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 0.25000 0.12219 0.10945 1.00000
  V2 V 0.75000 0.87781 0.89055 1.00000
  Os1 Os 0.75000 0.66295 0.49597 1.00000
  Os2 Os 0.25000 0.33705 0.50403 1.00000
  Os3 Os 0.75000 0.46609 0.09545 1.00000
  Os4 Os 0.25000 0.92975 0.70356 1.00000
  Os5 Os 0.25000 0.53391 0.90455 1.00000
  Os6 Os 0.75000 0.07025 0.29644 1.00000
  Ru1 Ru 0.25000 0.72973 0.29951 1.00000
  Ru2 Ru 0.75000 0.27027 0.70049 1.00000
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