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NaV2O6

Alexandria ALEX

Alex-ID: agm003504752 · Space group: C2/m (#12)

Basic Information

Formula
NaV2O6
Alex-ID
agm003504752
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
120.58
ų
Cell a
3.6931
Å
Cell b
5.2808
Å
Cell c
7.1387
Å
α angle
69.33
°
β angle
75.01
°
γ angle
69.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaV2O6
Na
1.00 · 11.1%
V
2.00 · 22.2%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1028
eV/atom
Formation energy
-2.1490
eV/atom
Corrected total energy
-68.6461
eV
Raw total energy
-61.0684
eV

Electronic Structure

Indirect band gap
0.8062
eV
Direct band gap
0.8793
eV
DOS at Fermi level
-0.0572
Total magnetisation
1.0433
μB

Additional Information

Prototype ID

AB2C6_1304_spg12

Decomposition

NaV3O8 NaVO3 NaO4

Computed at

2022-03-10 10:28:46.726546

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: agm003504752).

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 agm003504752
data_agm003504752
_cell_length_a     3.69314
_cell_length_b     5.28078
_cell_length_c     7.13866
_cell_angle_alpha  69.32895
_cell_angle_beta   75.00871
_cell_angle_gamma  69.53239
_cell_volume       120.57575
_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 0.00000 0.50000 0.50000 1.00000
  V1 V 0.19895 0.73631 0.86580 1.00000
  V2 V 0.80105 0.26369 0.13420 1.00000
  O1 O 0.70552 0.65335 0.93561 1.00000
  O2 O 0.29448 0.34665 0.06439 1.00000
  O3 O 0.96671 0.89871 0.16787 1.00000
  O4 O 0.32760 0.71389 0.63092 1.00000
  O5 O 0.03329 0.10129 0.83213 1.00000
  O6 O 0.67240 0.28611 0.36908 1.00000
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