LiV2P2(O4F)2

Alexandria ALEX

Alex-ID: agm010359841 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

LiV2P2(O4F)2

Alex-ID

agm010359841

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

361.90

Å³

Cell a

5.1673

Cell b

7.4637

Cell c

10.5245

α angle

103.84

β angle

97.92

γ angle

109.12

Composition

Element Composition (atomic fraction)

Composition Info

Formula

LiV2P2(O4F)2

2.00 · 6.7%

4.00 · 13.3%

16.00 · 53.3%

4.00 · 13.3%

Energy & Stability

Energy above hull

0.0074

eV/atom

Formation energy

-2.7694

eV/atom

Corrected total energy

-230.0377

Raw total energy

-212.0731

Electronic Structure

Indirect band gap

0.7600

Direct band gap

0.7650

DOS at Fermi level

-0.1957

Total magnetisation

6.0000

μB

Additional Information

Prototype ID

AB2C2D2E8_32_spg2

Decomposition

LiVPO4F LiV2(PO4)3 VF3

Computed at

2024-12-03 10:31:26

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: agm010359841).

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 agm010359841
data_agm010359841
_cell_length_a     5.16733
_cell_length_b     7.46372
_cell_length_c     10.52454
_cell_angle_alpha  103.83998
_cell_angle_beta   97.92185
_cell_angle_gamma  109.11570
_cell_volume       361.90457
_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
  Li1 Li 0.05237 0.13573 0.29965 1.00000
  Li2 Li 0.94763 0.86427 0.70035 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  V2 V 0.00000 0.00000 0.00000 1.00000
  V3 V 0.50000 0.00000 0.50000 1.00000
  V4 V 0.00000 0.50000 0.00000 1.00000
  P1 P 0.50187 0.06617 0.82266 1.00000
  P2 P 0.98672 0.55979 0.31975 1.00000
  P3 P 0.01328 0.44021 0.68025 1.00000
  P4 P 0.49813 0.93383 0.17734 1.00000
  O1 O 0.72078 0.96390 0.83751 1.00000
  O2 O 0.17437 0.44040 0.34860 1.00000
  O3 O 0.63290 0.28944 0.89086 1.00000
  O4 O 0.35663 0.00733 0.67168 1.00000
  O5 O 0.13971 0.78394 0.39180 1.00000
  O6 O 0.87108 0.51174 0.17009 1.00000
  O7 O 0.25017 0.97034 0.88430 1.00000
  O8 O 0.72389 0.48204 0.38007 1.00000
  O9 O 0.27611 0.51796 0.61993 1.00000
  O10 O 0.74983 0.02966 0.11570 1.00000
  O11 O 0.12892 0.48826 0.82991 1.00000
  O12 O 0.86029 0.21606 0.60820 1.00000
  O13 O 0.64337 0.99267 0.32832 1.00000
  O14 O 0.36710 0.71056 0.10914 1.00000
  O15 O 0.82563 0.55960 0.65140 1.00000
  O16 O 0.27922 0.03610 0.16249 1.00000
  F1 F 0.85744 0.72114 0.97129 1.00000
  F2 F 0.34468 0.20722 0.46184 1.00000
  F3 F 0.65532 0.79278 0.53816 1.00000
  F4 F 0.14256 0.27886 0.02871 1.00000

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