NaV2P2(O4F)2

Alexandria ALEX

Alex-ID: agm010347079 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

NaV2P2(O4F)2

Alex-ID

agm010347079

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

372.34

Å³

Cell a

6.7090

Cell b

7.8755

Cell c

7.8198

α angle

115.64

β angle

90.66

γ angle

90.95

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

0.0177

eV/atom

Formation energy

-2.7508

eV/atom

Corrected total energy

-228.2887

Raw total energy

-210.3241

Electronic Structure

Indirect band gap

0.9412

Direct band gap

0.9710

DOS at Fermi level

-0.0495

Total magnetisation

6.0000

μB

Additional Information

Prototype ID

AB2C2D2E8_34_spg2

Decomposition

NaVPO4F NaV2(PO4)3 VF3

Computed at

2025-03-06 21:27:38

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: agm010347079).

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 agm010347079
data_agm010347079
_cell_length_a     6.70895
_cell_length_b     7.87551
_cell_length_c     7.81977
_cell_angle_alpha  115.64298
_cell_angle_beta   90.66008
_cell_angle_gamma  90.95157
_cell_volume       372.34305
_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 0.86141 0.46070 0.19191 1.00000
  Na2 Na 0.13859 0.53930 0.80809 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  V2 V 0.50000 0.50000 0.50000 1.00000
  V3 V 0.73499 0.23678 0.73473 1.00000
  V4 V 0.26501 0.76322 0.26527 1.00000
  P1 P 0.87605 0.80422 0.55499 1.00000
  P2 P 0.63602 0.68680 0.95127 1.00000
  P3 P 0.36398 0.31320 0.04873 1.00000
  P4 P 0.12395 0.19578 0.44501 1.00000
  O1 O 0.75858 0.87146 0.98945 1.00000
  O2 O 0.72695 0.96067 0.59114 1.00000
  O3 O 0.78568 0.52445 0.90394 1.00000
  O4 O 0.00566 0.24066 0.62672 1.00000
  O5 O 0.75418 0.61488 0.50890 1.00000
  O6 O 0.48603 0.64018 0.78220 1.00000
  O7 O 0.98033 0.16097 0.27556 1.00000
  O8 O 0.47476 0.27493 0.86573 1.00000
  O9 O 0.52524 0.72507 0.13427 1.00000
  O10 O 0.01967 0.83903 0.72444 1.00000
  O11 O 0.51397 0.35982 0.21780 1.00000
  O12 O 0.24582 0.38512 0.49110 1.00000
  O13 O 0.99434 0.75934 0.37328 1.00000
  O14 O 0.21432 0.47555 0.09606 1.00000
  O15 O 0.27305 0.03933 0.40886 1.00000
  O16 O 0.24142 0.12854 0.01055 1.00000
  F1 F 0.86102 0.18888 0.94961 1.00000
  F2 F 0.37992 0.70731 0.47617 1.00000
  F3 F 0.62008 0.29269 0.52383 1.00000
  F4 F 0.13898 0.81112 0.05039 1.00000

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