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NaV2O6

Alexandria ALEX

Alex-ID: agm005670055 · Space group: C2/c (#15)

Basic Information

Formula
NaV2O6
Alex-ID
agm005670055
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
304.32
ų
Cell a
6.0675
Å
Cell b
7.3429
Å
Cell c
7.3429
Å
α angle
83.27
°
β angle
74.83
°
γ angle
74.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaV2O6
Na
2.00 · 11.1%
V
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1425
eV/atom
Formation energy
-2.1093
eV/atom
Corrected total energy
-136.5786
eV
Raw total energy
-121.4231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
13.0441
Total magnetisation
2.0275
μB

Additional Information

Prototype ID

AB2C6_824_spg15

Decomposition

NaV3O8 NaVO3 NaO4

Computed at

2023-07-09 02:26:10.656376

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: agm005670055).

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 agm005670055
data_agm005670055
_cell_length_a     6.06745
_cell_length_b     7.34291
_cell_length_c     7.34291
_cell_angle_alpha  83.27471
_cell_angle_beta   74.82692
_cell_angle_gamma  74.82693
_cell_volume       304.32037
_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
  Na1 Na 0.25000 0.09009 0.90991 1.00000
  Na2 Na 0.75000 0.90991 0.09009 1.00000
  V1 V 0.26581 0.61287 0.77624 1.00000
  V2 V 0.23419 0.22376 0.38713 1.00000
  V3 V 0.73419 0.38713 0.22376 1.00000
  V4 V 0.76581 0.77624 0.61287 1.00000
  O1 O 0.54776 0.64252 0.63151 1.00000
  O2 O 0.95224 0.36849 0.35748 1.00000
  O3 O 0.45224 0.35748 0.36849 1.00000
  O4 O 0.04776 0.63151 0.64252 1.00000
  O5 O 0.80178 0.89617 0.40191 1.00000
  O6 O 0.69822 0.59809 0.10383 1.00000
  O7 O 0.19822 0.10383 0.59809 1.00000
  O8 O 0.30178 0.40191 0.89617 1.00000
  O9 O 0.15953 0.78059 0.93603 1.00000
  O10 O 0.34047 0.06397 0.21941 1.00000
  O11 O 0.84047 0.21941 0.06397 1.00000
  O12 O 0.65953 0.93603 0.78059 1.00000
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