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NaV4O5F7

Alexandria ALEX

Alex-ID: agm008977065 · Space group: P1 (#1)

Basic Information

Formula
NaV4O5F7
Alex-ID
agm008977065
Elements
4
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
223.38
ų
Cell a
5.3890
Å
Cell b
5.4454
Å
Cell c
9.3303
Å
α angle
89.93
°
β angle
106.43
°
γ angle
120.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaV4O5F7
Na
1.00 · 5.9%
V
4.00 · 23.5%
O
5.00 · 29.4%
F
7.00 · 41.2%

Energy & Stability

Energy above hull
0.0357
eV/atom
Formation energy
-2.8007
eV/atom
Corrected total energy
-120.1397
eV
Raw total energy
-109.9003
eV

Electronic Structure

Indirect band gap
0.9249
eV
Direct band gap
0.9369
eV
DOS at Fermi level
-0.0457
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB4C5D7_0_spg1

Decomposition

V4OF11 VOF2 Na2VF6 V4O9

Computed at

2024-05-03 07:08:03.659472

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: agm008977065).

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 agm008977065
data_agm008977065
_cell_length_a     5.38899
_cell_length_b     5.44537
_cell_length_c     9.33034
_cell_angle_alpha  89.93443
_cell_angle_beta   106.42782
_cell_angle_gamma  120.31007
_cell_volume       223.38460
_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 0.73113 0.86054 0.62421 1.00000
  V1 V 0.01529 0.03099 0.01467 1.00000
  V2 V 0.50862 0.75975 0.23573 1.00000
  V3 V 0.95805 0.45116 0.49273 1.00000
  V4 V 0.48333 0.26464 0.73109 1.00000
  O1 O 0.18505 0.30644 0.63400 1.00000
  O2 O 0.25684 0.35026 0.13164 1.00000
  O3 O 0.70161 0.88102 0.11111 1.00000
  O4 O 0.71823 0.13366 0.36741 1.00000
  O5 O 0.74007 0.42328 0.61955 1.00000
  F1 F 0.29041 0.60414 0.39081 1.00000
  F2 F 0.79183 0.15982 0.86105 1.00000
  F3 F 0.29932 0.86672 0.62331 1.00000
  F4 F 0.16514 0.80219 0.13033 1.00000
  F5 F 0.26632 0.07776 0.88589 1.00000
  F6 F 0.80869 0.68994 0.37889 1.00000
  F7 F 0.71917 0.64385 0.86455 1.00000
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