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Na2AlVP2(O4F)2

Alexandria ALEX

Alex-ID: agm010289989 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Na2AlVP2(O4F)2
Alex-ID
agm010289989
Elements
6
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
181.14
ų
Cell a
5.2835
Å
Cell b
5.4240
Å
Cell c
7.2314
Å
α angle
106.34
°
β angle
104.63
°
γ angle
104.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2AlVP2(O4F)2
Na
2.00 · 12.5%
Al
1.00 · 6.3%
V
1.00 · 6.3%
P
2.00 · 12.5%
O
8.00 · 50.0%
F
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.9483
eV/atom
Corrected total energy
-116.0013
eV
Raw total energy
-108.7010
eV

Electronic Structure

Indirect band gap
2.0423
eV
Direct band gap
2.0423
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D2E2F8_1_spg2

Decomposition

Na2AlVP2(O4F)2

Computed at

2025-02-02 21:52:06

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: agm010289989).

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 agm010289989
data_agm010289989
_cell_length_a     5.28349
_cell_length_b     5.42396
_cell_length_c     7.23145
_cell_angle_alpha  106.33705
_cell_angle_beta   104.63406
_cell_angle_gamma  104.01104
_cell_volume       181.14036
_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 0.67313 0.34053 0.25035 1.00000
  Na2 Na 0.32687 0.65947 0.74965 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  P1 P 0.32274 0.69016 0.25131 1.00000
  P2 P 0.67726 0.30984 0.74869 1.00000
  O1 O 0.24727 0.39185 0.10281 1.00000
  O2 O 0.75273 0.60815 0.89719 1.00000
  O3 O 0.11410 0.70531 0.36889 1.00000
  O4 O 0.88590 0.29469 0.63111 1.00000
  O5 O 0.62139 0.76496 0.39977 1.00000
  O6 O 0.37861 0.23504 0.60023 1.00000
  O7 O 0.68204 0.11858 0.87541 1.00000
  O8 O 0.31796 0.88142 0.12459 1.00000
  F1 F 0.06362 0.91193 0.72838 1.00000
  F2 F 0.93638 0.08807 0.27162 1.00000
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