Li2V5(PO4)4

Alexandria ALEX

Alex-ID: agm005283652 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Li2V5(PO4)4

Alex-ID

agm005283652

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

311.99

Å³

Cell a

6.3597

Cell b

7.5862

Cell c

6.9447

α angle

90.49

β angle

99.04

γ angle

109.12

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li2V5(PO4)4

2.00 · 7.4%

5.00 · 18.5%

4.00 · 14.8%

16.00 · 59.3%

Energy & Stability

Energy above hull

0.4041

eV/atom

Formation energy

-2.1909

eV/atom

Corrected total energy

-209.5461

Raw total energy

-189.8995

Electronic Structure

Indirect band gap

0.3405

Direct band gap

0.3639

DOS at Fermi level

-0.2309

Total magnetisation

11.0011

μB

Additional Information

Prototype ID

A2B4C5D16_7_spg2

Decomposition

VPO4 Li3V2(PO4)3 V2PO5 V4P3

Computed at

2023-05-11 06:02:50.533361

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: agm005283652).

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 agm005283652
data_agm005283652
_cell_length_a     6.35969
_cell_length_b     7.58622
_cell_length_c     6.94466
_cell_angle_alpha  90.49211
_cell_angle_beta   99.03687
_cell_angle_gamma  109.11937
_cell_volume       311.99252
_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 0.13923 0.34739 0.80276 1.00000
  Li2 Li 0.86077 0.65261 0.19724 1.00000
  V1 V 0.34875 0.77458 0.99295 1.00000
  V2 V 0.00000 0.00000 0.00000 1.00000
  V3 V 0.35693 0.63336 0.55965 1.00000
  V4 V 0.64307 0.36664 0.44035 1.00000
  V5 V 0.65125 0.22542 0.00705 1.00000
  P1 P 0.20415 0.46135 0.19892 1.00000
  P2 P 0.25772 0.04308 0.62660 1.00000
  P3 P 0.74228 0.95692 0.37340 1.00000
  P4 P 0.79585 0.53865 0.80108 1.00000
  O1 O 0.30745 0.03390 0.04674 1.00000
  O2 O 0.27164 0.84844 0.67641 1.00000
  O3 O 0.02615 0.28139 0.06246 1.00000
  O4 O 0.37596 0.58232 0.82324 1.00000
  O5 O 0.08248 0.56123 0.32610 1.00000
  O6 O 0.06897 0.08370 0.72062 1.00000
  O7 O 0.50598 0.80263 0.31071 1.00000
  O8 O 0.32064 0.38226 0.38898 1.00000
  O9 O 0.67936 0.61774 0.61102 1.00000
  O10 O 0.49402 0.19737 0.68929 1.00000
  O11 O 0.93103 0.91630 0.27938 1.00000
  O12 O 0.91752 0.43877 0.67390 1.00000
  O13 O 0.62404 0.41768 0.17676 1.00000
  O14 O 0.97385 0.71861 0.93754 1.00000
  O15 O 0.72836 0.15156 0.32359 1.00000
  O16 O 0.69255 0.96610 0.95326 1.00000

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