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VOs2

Alexandria ALEX

Alex-ID: agm005541982 · Space group: Pnma (#62)

Basic Information

Formula
VOs2
Alex-ID
agm005541982
Elements
2
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
169.21
ų
Cell a
4.3516
Å
Cell b
4.7667
Å
Cell c
8.1574
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VOs2
V
4.00 · 33.3%
Os
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1147
eV/atom
Formation energy
-0.0828
eV/atom
Corrected total energy
-127.3055
eV
Raw total energy
-127.3055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
13.2973
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2_31_spg62

Decomposition

V5Os3 VOs5

Computed at

2023-05-28 15:06:17.187394

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: agm005541982).

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 agm005541982
data_agm005541982
_cell_length_a     4.35160
_cell_length_b     4.76673
_cell_length_c     8.15736
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99987
_cell_volume       169.20750
_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 0.75000 0.85564 0.16053 1.00000
  V2 V 0.25000 0.64436 0.66053 1.00000
  V3 V 0.75000 0.35564 0.33947 1.00000
  V4 V 0.25000 0.14436 0.83947 1.00000
  Os1 Os 0.75000 0.83019 0.82903 1.00000
  Os2 Os 0.75000 0.83833 0.50028 1.00000
  Os3 Os 0.25000 0.66167 0.00028 1.00000
  Os4 Os 0.25000 0.66981 0.32903 1.00000
  Os5 Os 0.75000 0.33019 0.67097 1.00000
  Os6 Os 0.75000 0.33833 0.99972 1.00000
  Os7 Os 0.25000 0.16167 0.49972 1.00000
  Os8 Os 0.25000 0.16981 0.17097 1.00000
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