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NaV2O4F

Alexandria ALEX

Alex-ID: agm005243239 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula
NaV2O4F
Alex-ID
agm005243239
Elements
4
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
216.99
ų
Cell a
3.8260
Å
Cell b
5.1115
Å
Cell c
11.0951
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaV2O4F
Na
2.00 · 12.5%
V
4.00 · 25.0%
O
8.00 · 50.0%
F
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0679
eV/atom
Formation energy
-2.5217
eV/atom
Corrected total energy
-121.9664
eV
Raw total energy
-109.6201
eV

Electronic Structure

Indirect band gap
1.6202
eV
Direct band gap
1.7746
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D4_865_spg31

Decomposition

NaV2O5 Na3VF6 V3O5 VO2

Computed at

2023-05-07 09:51:41.373004

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: agm005243239).

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 agm005243239
data_agm005243239
_cell_length_a     3.82604
_cell_length_b     5.11153
_cell_length_c     11.09512
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       216.98618
_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 0.50000 0.12292 0.99098 1.00000
  Na2 Na 0.00000 0.87708 0.49098 1.00000
  V1 V 0.50000 0.40883 0.65300 1.00000
  V2 V 0.00000 0.59117 0.15300 1.00000
  V3 V 0.00000 0.59734 0.84727 1.00000
  V4 V 0.50000 0.40266 0.34727 1.00000
  O1 O 0.50000 0.50139 0.82193 1.00000
  O2 O 0.00000 0.49861 0.32193 1.00000
  O3 O 0.00000 0.45519 0.68215 1.00000
  O4 O 0.50000 0.54481 0.18215 1.00000
  O5 O 0.50000 0.55748 0.50922 1.00000
  O6 O 0.00000 0.44252 0.00922 1.00000
  O7 O 0.00000 0.91934 0.86667 1.00000
  O8 O 0.50000 0.08066 0.36667 1.00000
  F1 F 0.50000 0.04833 0.62879 1.00000
  F2 F 0.00000 0.95167 0.12879 1.00000
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