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NaV2As2(O4F)2

Alexandria ALEX

Alex-ID: agm010344985 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
NaV2As2(O4F)2
Alex-ID
agm010344985
Elements
5
Sites
30
Space group
P-1 (#2)
Crystal system
triclinic
Volume
402.84
ų
Cell a
5.4762
Å
Cell b
7.5812
Å
Cell c
10.6935
Å
α angle
105.18
°
β angle
94.47
°
γ angle
107.43
°

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
0.0019
eV/atom
Formation energy
-2.2505
eV/atom
Corrected total energy
-210.2379
eV
Raw total energy
-192.2733
eV

Electronic Structure

Indirect band gap
0.9730
eV
Direct band gap
0.9976
eV
DOS at Fermi level
-0.0596
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2C2D2E8_33_spg2

Decomposition

NaV2(As2O7)2 VOF2 NaVAsO4F

Computed at

2024-08-24 23:47:50.505238

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: agm010344985).

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 agm010344985
data_agm010344985
_cell_length_a     5.47615
_cell_length_b     7.58118
_cell_length_c     10.69349
_cell_angle_alpha  105.17907
_cell_angle_beta   94.47137
_cell_angle_gamma  107.43095
_cell_volume       402.84419
_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 0.85943 0.54259 0.78533 1.00000
  Na2 Na 0.14057 0.45741 0.21467 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  V2 V 0.00000 0.00000 0.00000 1.00000
  V3 V 0.77144 0.75768 0.25333 1.00000
  V4 V 0.22856 0.24232 0.74667 1.00000
  As1 As 0.87591 0.21490 0.47149 1.00000
  As2 As 0.39635 0.70785 0.97725 1.00000
  As3 As 0.60365 0.29215 0.02275 1.00000
  As4 As 0.12409 0.78510 0.52851 1.00000
  O1 O 0.62676 0.29829 0.42911 1.00000
  O2 O 0.44258 0.73481 0.14203 1.00000
  O3 O 0.20327 0.84016 0.94072 1.00000
  O4 O 0.75559 0.97169 0.39933 1.00000
  O5 O 0.31854 0.22419 0.08393 1.00000
  O6 O 0.93148 0.26980 0.63963 1.00000
  O7 O 0.20789 0.47617 0.89099 1.00000
  O8 O 0.85943 0.66799 0.59017 1.00000
  O9 O 0.14057 0.33201 0.40983 1.00000
  O10 O 0.79211 0.52383 0.10901 1.00000
  O11 O 0.06852 0.73020 0.36037 1.00000
  O12 O 0.68146 0.77581 0.91607 1.00000
  O13 O 0.24441 0.02831 0.60067 1.00000
  O14 O 0.79673 0.15984 0.05928 1.00000
  O15 O 0.55742 0.26519 0.85797 1.00000
  O16 O 0.37324 0.70171 0.57089 1.00000
  F1 F 0.53315 0.57532 0.33893 1.00000
  F2 F 0.00190 0.06299 0.83632 1.00000
  F3 F 0.99810 0.93701 0.16368 1.00000
  F4 F 0.46685 0.42468 0.66107 1.00000
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