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Li2V(PO4)2

Alexandria ALEX

Alex-ID: agm005266447 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
Li2V(PO4)2
Alex-ID
agm005266447
Elements
4
Sites
26
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
300.74
ų
Cell a
8.0748
Å
Cell b
5.0338
Å
Cell c
7.5136
Å
α angle
79.97
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2V(PO4)2
Li
4.00 · 15.4%
V
2.00 · 7.7%
P
4.00 · 15.4%
O
16.00 · 61.5%

Energy & Stability

Energy above hull
0.0348
eV/atom
Formation energy
-2.6516
eV/atom
Corrected total energy
-195.8045
eV
Raw total energy
-181.2039
eV

Electronic Structure

Indirect band gap
1.6196
eV
Direct band gap
1.6196
eV
DOS at Fermi level
0.0000
Total magnetisation
1.9811
μB

Additional Information

Prototype ID

AB2C2D8_166_spg4

Decomposition

LiVPO5 LiV2(PO4)3 Li4P2O7

Computed at

2023-05-10 14:26:54.939917

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: agm005266447).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005266447
data_agm005266447
_cell_length_a     8.07476
_cell_length_b     5.03382
_cell_length_c     7.51365
_cell_angle_alpha  79.97238
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       300.74128
_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 0.50722 0.77796 0.28851 1.00000
  Li2 Li 0.00722 0.22204 0.71149 1.00000
  Li3 Li 0.37030 0.32345 0.12293 1.00000
  Li4 Li 0.87030 0.67655 0.87707 1.00000
  V1 V 0.99563 0.24829 0.25783 1.00000
  V2 V 0.49563 0.75171 0.74217 1.00000
  P1 P 0.67974 0.17865 0.97423 1.00000
  P2 P 0.81779 0.66931 0.47885 1.00000
  P3 P 0.17974 0.82135 0.02577 1.00000
  P4 P 0.31779 0.33069 0.52115 1.00000
  O1 O 0.06796 0.90585 0.86562 1.00000
  O2 O 0.32034 0.52670 0.65915 1.00000
  O3 O 0.69025 0.96507 0.84721 1.00000
  O4 O 0.19025 0.03493 0.15279 1.00000
  O5 O 0.40754 0.43540 0.34779 1.00000
  O6 O 0.90754 0.56460 0.65221 1.00000
  O7 O 0.56796 0.09415 0.13438 1.00000
  O8 O 0.63577 0.74548 0.51486 1.00000
  O9 O 0.82034 0.47330 0.34085 1.00000
  O10 O 0.13577 0.25452 0.48514 1.00000
  O11 O 0.85780 0.26014 0.02499 1.00000
  O12 O 0.35780 0.73986 0.97501 1.00000
  O13 O 0.40218 0.06347 0.62542 1.00000
  O14 O 0.90218 0.93653 0.37458 1.00000
  O15 O 0.60530 0.44615 0.86034 1.00000
  O16 O 0.10530 0.55385 0.13966 1.00000
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