LiVCrP2(O4F)2

Alexandria ALEX

Alex-ID: agm005269586 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

LiVCrP2(O4F)2

Alex-ID

agm005269586

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

354.62

Å³

Cell a

5.1506

Cell b

7.3750

Cell c

10.4369

α angle

103.59

β angle

97.70

γ angle

109.02

Composition

Element Composition (atomic fraction)

Composition Info

Formula

LiVCrP2(O4F)2

2.00 · 6.7%

4.00 · 13.3%

16.00 · 53.3%

4.00 · 13.3%

Energy & Stability

Energy above hull

0.0107

eV/atom

Formation energy

-2.7227

eV/atom

Corrected total energy

-229.6465

Raw total energy

-211.0198

Electronic Structure

Indirect band gap

1.3052

Direct band gap

1.3301

DOS at Fermi level

-0.0010

Total magnetisation

7.9986

μB

Additional Information

Prototype ID

ABCD2E2F8_10_spg2

Decomposition

LiCrPO4F LiV2(PO4)3 CrF3

Computed at

2022-12-13 03:10:10.467898

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: agm005269586).

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 agm005269586
data_agm005269586
_cell_length_a     5.15060
_cell_length_b     7.37502
_cell_length_c     10.43688
_cell_angle_alpha  103.58602
_cell_angle_beta   97.69747
_cell_angle_gamma  109.02464
_cell_volume       354.62214
_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 0.05295 0.13329 0.30113 1.00000
  Li2 Li 0.94705 0.86671 0.69887 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  V2 V 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.50000 0.00000 0.50000 1.00000
  Cr2 Cr 0.00000 0.50000 0.00000 1.00000
  P1 P 0.50391 0.06887 0.82050 1.00000
  P2 P 0.99022 0.56068 0.31726 1.00000
  P3 P 0.00978 0.43932 0.68274 1.00000
  P4 P 0.49609 0.93113 0.17950 1.00000
  O1 O 0.71791 0.96176 0.83627 1.00000
  O2 O 0.18006 0.44024 0.34539 1.00000
  O3 O 0.63524 0.29366 0.88614 1.00000
  O4 O 0.34936 0.00234 0.66942 1.00000
  O5 O 0.14210 0.78712 0.38696 1.00000
  O6 O 0.86017 0.50508 0.16756 1.00000
  O7 O 0.25164 0.97626 0.88659 1.00000
  O8 O 0.73222 0.48447 0.38349 1.00000
  O9 O 0.26778 0.51553 0.61651 1.00000
  O10 O 0.74836 0.02374 0.11341 1.00000
  O11 O 0.13983 0.49492 0.83244 1.00000
  O12 O 0.85790 0.21288 0.61304 1.00000
  O13 O 0.65064 0.99766 0.33058 1.00000
  O14 O 0.36476 0.70634 0.11386 1.00000
  O15 O 0.81994 0.55976 0.65461 1.00000
  O16 O 0.28209 0.03824 0.16373 1.00000
  F1 F 0.86031 0.71402 0.97098 1.00000
  F2 F 0.34745 0.20251 0.46369 1.00000
  F3 F 0.65255 0.79749 0.53631 1.00000
  F4 F 0.13969 0.28598 0.02902 1.00000

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