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V2OsW6

Alexandria ALEX

Alex-ID: agm005661990 · Space group: C2/m (#12)

Basic Information

Formula
V2OsW6
Alex-ID
agm005661990
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
148.34
ų
Cell a
4.5078
Å
Cell b
5.3852
Å
Cell c
6.6169
Å
α angle
79.78
°
β angle
109.88
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2OsW6
V
2.00 · 22.2%
Os
1.00 · 11.1%
W
6.00 · 66.7%

Energy & Stability

Energy above hull
0.5810
eV/atom
Formation energy
0.4588
eV/atom
Corrected total energy
-103.0564
eV
Raw total energy
-103.0564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0294
eV
DOS at Fermi level
6.9628
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_891_spg12

Decomposition

VW7 Os3W V2Os

Computed at

2023-07-12 23:05:01.834238

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: agm005661990).

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 agm005661990
data_agm005661990
_cell_length_a     4.50778
_cell_length_b     5.38524
_cell_length_c     6.61686
_cell_angle_alpha  79.77812
_cell_angle_beta   109.87809
_cell_angle_gamma  89.96984
_cell_volume       148.33738
_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 0.90135 0.47828 0.80304 1.00000
  V2 V 0.09865 0.52172 0.19695 1.00000
  Os1 Os 0.00001 0.00000 0.00002 1.00000
  W1 W 0.69762 0.86440 0.39465 1.00000
  W2 W 0.30237 0.13560 0.60535 1.00000
  W3 W 0.29164 0.64993 0.58343 1.00000
  W4 W 0.50373 0.25620 0.00757 1.00000
  W5 W 0.49627 0.74381 0.99242 1.00000
  W6 W 0.70836 0.35007 0.41657 1.00000
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