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V2OsO6

Alexandria ALEX

Alex-ID: agm097248587 · Space group: Cm (#8)

Basic Information

Formula
V2OsO6
Alex-ID
agm097248587
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
119.40
ų
Cell a
3.6324
Å
Cell b
3.7819
Å
Cell c
8.8954
Å
α angle
77.73
°
β angle
90.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2OsO6
V
2.00 · 22.2%
Os
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1020
eV/atom
Formation energy
-1.9835
eV/atom
Corrected total energy
-77.0679
eV
Raw total energy
-69.4902
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
2.2833
Total magnetisation
3.4951
μB

Additional Information

Prototype ID

AB2C6_6231_spg2

Decomposition

OsO2 VO2

Computed at

2025-04-07 04:58:03

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: agm097248587).

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 agm097248587
data_agm097248587
_cell_length_a     3.63242
_cell_length_b     3.78194
_cell_length_c     8.89536
_cell_angle_alpha  77.72550
_cell_angle_beta   90.45023
_cell_angle_gamma  89.99971
_cell_volume       119.40347
_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 0.44773 0.34592 0.16951 1.00000
  V2 V 0.96043 0.74263 0.37601 1.00000
  Os1 Os 0.43815 0.56240 0.73614 1.00000
  O1 O 0.44224 0.44225 0.97638 1.00000
  O2 O 0.43705 0.67643 0.50797 1.00000
  O3 O 0.43738 0.06001 0.74097 1.00000
  O4 O 0.45030 0.81605 0.22919 1.00000
  O5 O 0.93798 0.56150 0.73803 1.00000
  O6 O 0.94873 0.29282 0.27581 1.00000
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