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NaVF4

Alexandria ALEX

Alex-ID: agm005758744 · Space group: C2/c (#15)

Basic Information

Formula
NaVF4
Alex-ID
agm005758744
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
173.13
ų
Cell a
5.0235
Å
Cell b
5.7165
Å
Cell c
6.5840
Å
α angle
97.26
°
β angle
112.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaVF4
Na
2.00 · 16.7%
V
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0226
eV/atom
Formation energy
-3.1648
eV/atom
Corrected total energy
-70.2179
eV
Raw total energy
-66.8539
eV

Electronic Structure

Indirect band gap
2.3200
eV
Direct band gap
2.3229
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC4_1896_spg15

Decomposition

NaVF4

Computed at

2023-07-28 08:07:49.267619

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: agm005758744).

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 agm005758744
data_agm005758744
_cell_length_a     5.02348
_cell_length_b     5.71652
_cell_length_c     6.58405
_cell_angle_alpha  97.26028
_cell_angle_beta   112.42589
_cell_angle_gamma  90.00000
_cell_volume       173.13310
_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 0.29821 0.75000 1.00000 1.00000
  Na2 Na 0.70179 0.25000 1.00000 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  V2 V 0.00000 0.00000 0.50000 1.00000
  F1 F 0.15042 0.28492 0.40408 1.00000
  F2 F 0.25366 0.78492 0.40408 1.00000
  F3 F 0.72481 0.94927 0.20030 1.00000
  F4 F 0.47550 0.44927 0.20030 1.00000
  F5 F 0.27519 0.05073 0.79970 1.00000
  F6 F 0.52450 0.55073 0.79970 1.00000
  F7 F 0.84958 0.71509 0.59592 1.00000
  F8 F 0.74634 0.21508 0.59592 1.00000
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