LiV2P2(O4F)2

Alexandria ALEX

Alex-ID: agm010364147 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

LiV2P2(O4F)2

Alex-ID

agm010364147

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

362.08

Å³

Cell a

5.1708

Cell b

7.4304

Cell c

10.4330

α angle

103.24

β angle

99.71

γ angle

106.55

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

0.0047

eV/atom

Formation energy

-2.7721

eV/atom

Corrected total energy

-230.1187

Raw total energy

-212.1541

Electronic Structure

Indirect band gap

0.7606

Direct band gap

0.7662

DOS at Fermi level

-0.2185

Total magnetisation

6.0000

μB

Additional Information

Prototype ID

AB2C2D2E8_33_spg2

Decomposition

LiVPO4F LiV2(PO4)3 VF3

Computed at

2024-12-31 11:03:48

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: agm010364147).

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 agm010364147
data_agm010364147
_cell_length_a     5.17079
_cell_length_b     7.43038
_cell_length_c     10.43301
_cell_angle_alpha  103.24454
_cell_angle_beta   99.70588
_cell_angle_gamma  106.55153
_cell_volume       362.07862
_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 0.86105 0.60438 0.78183 1.00000
  Li2 Li 0.13895 0.39562 0.21817 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  V2 V 0.00000 0.00000 0.00000 1.00000
  V3 V 0.76446 0.75349 0.25197 1.00000
  V4 V 0.23554 0.24651 0.74803 1.00000
  P1 P 0.86179 0.20526 0.44145 1.00000
  P2 P 0.38116 0.69940 0.94782 1.00000
  P3 P 0.61884 0.30060 0.05218 1.00000
  P4 P 0.13821 0.79474 0.55855 1.00000
  O1 O 0.64819 0.31685 0.42236 1.00000
  O2 O 0.43906 0.68767 0.09367 1.00000
  O3 O 0.21331 0.84394 0.93437 1.00000
  O4 O 0.71600 0.99710 0.34737 1.00000
  O5 O 0.34193 0.22902 0.09656 1.00000
  O6 O 0.93489 0.21472 0.59144 1.00000
  O7 O 0.18375 0.50433 0.84427 1.00000
  O8 O 0.88071 0.68438 0.60448 1.00000
  O9 O 0.11929 0.31562 0.39552 1.00000
  O10 O 0.81625 0.49567 0.15573 1.00000
  O11 O 0.06511 0.78528 0.40856 1.00000
  O12 O 0.65807 0.77098 0.90344 1.00000
  O13 O 0.28400 0.00290 0.65263 1.00000
  O14 O 0.78669 0.15606 0.06563 1.00000
  O15 O 0.56094 0.31233 0.90633 1.00000
  O16 O 0.35181 0.68315 0.57764 1.00000
  F1 F 0.48325 0.59193 0.33697 1.00000
  F2 F 0.97417 0.08833 0.84158 1.00000
  F3 F 0.02583 0.91167 0.15842 1.00000
  F4 F 0.51675 0.40807 0.66303 1.00000

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