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NaV2As2(O4F)2

Alexandria ALEX

Alex-ID: agm010353541 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
NaV2As2(O4F)2
Alex-ID
agm010353541
Elements
5
Sites
30
Space group
P-1 (#2)
Crystal system
triclinic
Volume
403.01
ų
Cell a
6.8593
Å
Cell b
8.0406
Å
Cell c
8.0191
Å
α angle
114.30
°
β angle
90.98
°
γ angle
90.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaV2As2(O4F)2
Na
2.00 · 6.7%
V
4.00 · 13.3%
As
4.00 · 13.3%
O
16.00 · 53.3%
F
4.00 · 13.3%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-2.2454
eV/atom
Corrected total energy
-210.0865
eV
Raw total energy
-192.1218
eV

Electronic Structure

Indirect band gap
1.0862
eV
Direct band gap
1.0920
eV
DOS at Fermi level
-0.0467
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2C2D2E8_34_spg2

Decomposition

NaV2(As2O7)2 VOF2 NaVAsO4F

Computed at

2024-08-24 23:47:50.601235

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: agm010353541).

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 agm010353541
data_agm010353541
_cell_length_a     6.85930
_cell_length_b     8.04060
_cell_length_c     8.01910
_cell_angle_alpha  114.29908
_cell_angle_beta   90.98300
_cell_angle_gamma  90.22857
_cell_volume       403.00635
_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 0.86667 0.45329 0.19721 1.00000
  Na2 Na 0.13333 0.54671 0.80279 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  V2 V 0.50000 0.50000 0.50000 1.00000
  V3 V 0.74066 0.24267 0.73932 1.00000
  V4 V 0.25934 0.75733 0.26068 1.00000
  As1 As 0.87191 0.81312 0.55977 1.00000
  As2 As 0.63352 0.68471 0.94770 1.00000
  As3 As 0.36648 0.31529 0.05230 1.00000
  As4 As 0.12809 0.18688 0.44023 1.00000
  O1 O 0.75783 0.88839 0.99328 1.00000
  O2 O 0.70263 0.97865 0.59906 1.00000
  O3 O 0.80387 0.51467 0.89745 1.00000
  O4 O 0.01122 0.23412 0.64109 1.00000
  O5 O 0.75021 0.60506 0.50754 1.00000
  O6 O 0.46928 0.64267 0.76851 1.00000
  O7 O 0.96911 0.16270 0.26241 1.00000
  O8 O 0.47849 0.28736 0.85531 1.00000
  O9 O 0.52151 0.71264 0.14469 1.00000
  O10 O 0.03089 0.83730 0.73759 1.00000
  O11 O 0.53072 0.35733 0.23149 1.00000
  O12 O 0.24979 0.39494 0.49246 1.00000
  O13 O 0.98878 0.76588 0.35891 1.00000
  O14 O 0.19613 0.48533 0.10255 1.00000
  O15 O 0.29737 0.02135 0.40094 1.00000
  O16 O 0.24217 0.11161 0.00672 1.00000
  F1 F 0.86668 0.18884 0.94692 1.00000
  F2 F 0.37680 0.69664 0.46288 1.00000
  F3 F 0.62320 0.30336 0.53712 1.00000
  F4 F 0.13332 0.81116 0.05308 1.00000
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