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NaV6O16

Alexandria ALEX

Alex-ID: agm008291504 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
NaV6O16
Alex-ID
agm008291504
Elements
3
Sites
23
Space group
Cm (#8)
Crystal system
monoclinic
Volume
322.76
ų
Cell a
8.4026
Å
Cell b
8.4026
Å
Cell c
4.9453
Å
α angle
88.37
°
β angle
88.37
°
γ angle
67.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaV6O16
Na
1.00 · 4.3%
V
6.00 · 26.1%
O
16.00 · 69.6%

Energy & Stability

Energy above hull
0.0890
eV/atom
Formation energy
-2.1969
eV/atom
Corrected total energy
-185.8910
eV
Raw total energy
-164.5623
eV

Electronic Structure

Indirect band gap
0.2420
eV
Direct band gap
0.3385
eV
DOS at Fermi level
1.7703
Total magnetisation
1.0705
μB

Additional Information

Prototype ID

AB6C16_4_spg38

Decomposition

NaV3O8 VO3 V2O5

Computed at

2024-05-15 04:23:27.940098

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: agm008291504).

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 agm008291504
data_agm008291504
_cell_length_a     8.40262
_cell_length_b     8.40262
_cell_length_c     4.94525
_cell_angle_alpha  88.37206
_cell_angle_beta   88.37206
_cell_angle_gamma  67.65997
_cell_volume       322.75940
_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 0.40091 0.40091 0.61508 1.00000
  V1 V 0.99764 0.99764 0.07496 1.00000
  V2 V 0.21482 0.21482 0.08635 1.00000
  V3 V 0.73667 0.38328 0.09112 1.00000
  V4 V 0.38328 0.73667 0.09112 1.00000
  V5 V 0.00216 0.62906 0.08645 1.00000
  V6 V 0.62906 0.00216 0.08645 1.00000
  O1 O 0.98894 0.98894 0.40011 1.00000
  O2 O 0.23285 0.23285 0.40887 1.00000
  O3 O 0.70692 0.38447 0.41699 1.00000
  O4 O 0.38447 0.70692 0.41699 1.00000
  O5 O 0.01702 0.61110 0.41176 1.00000
  O6 O 0.61110 0.01702 0.41176 1.00000
  O7 O 0.98522 0.23592 0.02019 1.00000
  O8 O 0.23592 0.98522 0.02019 1.00000
  O9 O 0.16020 0.43542 0.94231 1.00000
  O10 O 0.43542 0.16020 0.94231 1.00000
  O11 O 0.16168 0.74739 0.99639 1.00000
  O12 O 0.74739 0.16168 0.99639 1.00000
  O13 O 0.82286 0.55614 0.01115 1.00000
  O14 O 0.55614 0.82286 0.01115 1.00000
  O15 O 0.85958 0.85958 0.98888 1.00000
  O16 O 0.51729 0.51729 0.97303 1.00000
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