LiV(PO4)2

Alexandria ALEX

Alex-ID: agm005232995 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula

LiV(PO4)2

Alex-ID

agm005232995

Elements

Sites

Space group

Pmn2_1 (#31)

Crystal system

orthorhombic

Volume

289.75

Å³

Cell a

7.0132

Cell b

5.1601

Cell c

8.0065

α angle

89.99

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

LiV(PO4)2

2.00 · 8.3%

4.00 · 16.7%

16.00 · 66.7%

Energy & Stability

Energy above hull

0.0960

eV/atom

Formation energy

-2.4917

eV/atom

Corrected total energy

-182.8361

Raw total energy

-168.2355

Electronic Structure

Indirect band gap

1.1285

Direct band gap

1.1429

DOS at Fermi level

-0.0181

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC2D8_48_spg4

Decomposition

VPO5 LiPO3

Computed at

2023-05-09 20:19:51.805881

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: agm005232995).

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 agm005232995
data_agm005232995
_cell_length_a     7.01315
_cell_length_b     5.16013
_cell_length_c     8.00648
_cell_angle_alpha  89.98604
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       289.74512
_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 0.88886 0.74987 0.77269 1.00000
  Li2 Li 0.38886 0.25013 0.22731 1.00000
  V1 V 0.98307 0.24996 0.24904 1.00000
  V2 V 0.48307 0.75004 0.75096 1.00000
  P1 P 0.80966 0.74993 0.44208 1.00000
  P2 P 0.30966 0.25007 0.55792 1.00000
  P3 P 0.68593 0.24994 0.93122 1.00000
  P4 P 0.18593 0.75006 0.06878 1.00000
  O1 O 0.82000 0.99000 0.31884 1.00000
  O2 O 0.81996 0.50999 0.31884 1.00000
  O3 O 0.47527 0.25009 0.44152 1.00000
  O4 O 0.11221 0.24996 0.46907 1.00000
  O5 O 0.61221 0.75004 0.53093 1.00000
  O6 O 0.97527 0.74991 0.55848 1.00000
  O7 O 0.32000 0.01000 0.68116 1.00000
  O8 O 0.31996 0.49001 0.68116 1.00000
  O9 O 0.68482 0.00547 0.81484 1.00000
  O10 O 0.68473 0.49450 0.81486 1.00000
  O11 O 0.02167 0.75019 0.95403 1.00000
  O12 O 0.38199 0.75002 0.96691 1.00000
  O13 O 0.88199 0.24998 0.03309 1.00000
  O14 O 0.52167 0.24981 0.04597 1.00000
  O15 O 0.18482 0.99453 0.18516 1.00000
  O16 O 0.18473 0.50550 0.18514 1.00000

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