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Nb(VOs)4

Alexandria ALEX

Alex-ID: agm014570904 · Space group: C2/m (#12)

Basic Information

Formula
Nb(VOs)4
Alex-ID
agm014570904
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
137.66
ų
Cell a
6.7563
Å
Cell b
6.7563
Å
Cell c
5.1950
Å
α angle
75.08
°
β angle
75.08
°
γ angle
37.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb(VOs)4
Nb
1.00 · 11.1%
V
4.00 · 44.4%
Os
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2133
eV/atom
Formation energy
-0.0814
eV/atom
Corrected total energy
-92.1953
eV
Raw total energy
-92.1953
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
7.7069
Total magnetisation
0.0038
μB

Additional Information

Prototype ID

AB4C4_89_spg121

Decomposition

V5Os3 Nb3Os2 VOs5

Computed at

2024-10-22 23:53:23.377220

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: agm014570904).

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 agm014570904
data_agm014570904
_cell_length_a     6.75630
_cell_length_b     6.75630
_cell_length_c     5.19503
_cell_angle_alpha  75.08407
_cell_angle_beta   75.08407
_cell_angle_gamma  37.09734
_cell_volume       137.66339
_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
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  V1 V 0.69190 0.69190 0.71711 1.00000
  V2 V 0.90856 0.90856 0.91239 1.00000
  V3 V 0.30810 0.30810 0.28289 1.00000
  V4 V 0.09144 0.09144 0.08761 1.00000
  Os1 Os 0.29634 0.29634 0.81070 1.00000
  Os2 Os 0.70366 0.70366 0.18930 1.00000
  Os3 Os 0.89228 0.89228 0.41322 1.00000
  Os4 Os 0.10772 0.10772 0.58678 1.00000
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