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NaV2As2(O4F)2

Alexandria ALEX

Alex-ID: agm010369342 · Space group: P1 (#1)

Basic Information

Formula
NaV2As2(O4F)2
Alex-ID
agm010369342
Elements
5
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
202.31
ų
Cell a
5.5041
Å
Cell b
5.6079
Å
Cell c
7.5490
Å
α angle
106.73
°
β angle
105.76
°
γ angle
103.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaV2As2(O4F)2
Na
1.00 · 6.7%
V
2.00 · 13.3%
As
2.00 · 13.3%
O
8.00 · 53.3%
F
2.00 · 13.3%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-2.2490
eV/atom
Corrected total energy
-105.0967
eV
Raw total energy
-96.1144
eV

Electronic Structure

Indirect band gap
1.1090
eV
Direct band gap
1.1547
eV
DOS at Fermi level
-0.0188
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB2C2D2E8_29_spg1

Decomposition

NaV2(As2O7)2 VOF2 NaVAsO4F

Computed at

2024-07-31 19:58:58.267108

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: agm010369342).

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 agm010369342
data_agm010369342
_cell_length_a     5.50410
_cell_length_b     5.60789
_cell_length_c     7.54895
_cell_angle_alpha  106.72903
_cell_angle_beta   105.75969
_cell_angle_gamma  103.35648
_cell_volume       202.31439
_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 0.67303 0.32720 0.74480 1.00000
  V1 V 0.99870 0.99827 0.00836 1.00000
  V2 V 0.99614 0.99312 0.50054 1.00000
  As1 As 0.68011 0.31155 0.26462 1.00000
  As2 As 0.31253 0.68567 0.74576 1.00000
  O1 O 0.76338 0.62521 0.42614 1.00000
  O2 O 0.68941 0.11134 0.39864 1.00000
  O3 O 0.34805 0.22428 0.10814 1.00000
  O4 O 0.10091 0.69005 0.87744 1.00000
  O5 O 0.85660 0.28160 0.10654 1.00000
  O6 O 0.63938 0.75159 0.90241 1.00000
  O7 O 0.32168 0.91261 0.63455 1.00000
  O8 O 0.24544 0.37132 0.58645 1.00000
  F1 F 0.93345 0.07875 0.76632 1.00000
  F2 F 0.05666 0.90831 0.24036 1.00000
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