NaV2P2(O4F)2

Alexandria ALEX

Alex-ID: agm010355366 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

NaV2P2(O4F)2

Alex-ID

agm010355366

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

371.65

Å³

Cell a

5.2812

Cell b

7.4264

Cell c

10.4943

α angle

105.83

β angle

95.04

γ angle

107.28

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaV2P2(O4F)2

2.00 · 6.7%

4.00 · 13.3%

16.00 · 53.3%

4.00 · 13.3%

Energy & Stability

Energy above hull

0.0148

eV/atom

Formation energy

-2.7537

eV/atom

Corrected total energy

-228.3756

Raw total energy

-210.4109

Electronic Structure

Indirect band gap

0.8468

Direct band gap

0.8519

DOS at Fermi level

-0.1477

Total magnetisation

6.0000

μB

Additional Information

Prototype ID

AB2C2D2E8_33_spg2

Decomposition

NaVPO4F NaV2(PO4)3 VF3

Computed at

2025-04-01 13:51:59

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: agm010355366).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010355366
data_agm010355366
_cell_length_a     5.28115
_cell_length_b     7.42643
_cell_length_c     10.49434
_cell_angle_alpha  105.83433
_cell_angle_beta   95.03574
_cell_angle_gamma  107.28438
_cell_volume       371.64781
_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 0.87174 0.54935 0.78408 1.00000
  Na2 Na 0.12826 0.45065 0.21592 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  V2 V 0.00000 0.00000 0.00000 1.00000
  V3 V 0.76986 0.76107 0.25375 1.00000
  V4 V 0.23014 0.23893 0.74625 1.00000
  P1 P 0.87325 0.21515 0.46871 1.00000
  P2 P 0.39039 0.70582 0.97542 1.00000
  P3 P 0.60961 0.29418 0.02458 1.00000
  P4 P 0.12675 0.78485 0.53129 1.00000
  O1 O 0.64558 0.29985 0.43336 1.00000
  O2 O 0.43829 0.73217 0.12717 1.00000
  O3 O 0.20974 0.83055 0.94635 1.00000
  O4 O 0.76078 0.99190 0.39507 1.00000
  O5 O 0.33921 0.22659 0.07576 1.00000
  O6 O 0.93136 0.26201 0.62337 1.00000
  O7 O 0.22544 0.49017 0.89052 1.00000
  O8 O 0.87478 0.68168 0.58515 1.00000
  O9 O 0.12522 0.31832 0.41485 1.00000
  O10 O 0.77456 0.50983 0.10948 1.00000
  O11 O 0.06864 0.73799 0.37663 1.00000
  O12 O 0.66079 0.77341 0.92424 1.00000
  O13 O 0.23922 0.00810 0.60493 1.00000
  O14 O 0.79026 0.16945 0.05365 1.00000
  O15 O 0.56171 0.26783 0.87283 1.00000
  O16 O 0.35442 0.70015 0.56664 1.00000
  F1 F 0.52542 0.57362 0.33675 1.00000
  F2 F 0.98917 0.05267 0.83104 1.00000
  F3 F 0.01083 0.94733 0.16896 1.00000
  F4 F 0.47458 0.42638 0.66325 1.00000

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