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LiVPO5

Alexandria ALEX

Alex-ID: agm005262599 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
LiVPO5
Alex-ID
agm005262599
Elements
4
Sites
32
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
423.57
ų
Cell a
11.3602
Å
Cell b
6.0298
Å
Cell c
6.2870
Å
α angle
79.59
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiVPO5
Li
4.00 · 12.5%
V
4.00 · 12.5%
P
4.00 · 12.5%
O
20.00 · 62.5%

Energy & Stability

Energy above hull
0.0654
eV/atom
Formation energy
-2.5991
eV/atom
Corrected total energy
-248.1052
eV
Raw total energy
-227.3314
eV

Electronic Structure

Indirect band gap
1.3364
eV
Direct band gap
1.3791
eV
DOS at Fermi level
-0.0002
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD5_70_spg14

Decomposition

LiVPO5

Computed at

2024-10-15 19:32:46

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: agm005262599).

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 agm005262599
data_agm005262599
_cell_length_a     11.36016
_cell_length_b     6.02979
_cell_length_c     6.28704
_cell_angle_alpha  79.58781
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       423.56664
_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 0.60162 0.38397 0.95870 1.00000
  Li2 Li 0.89838 0.88397 0.95870 1.00000
  Li3 Li 0.10162 0.11603 0.04130 1.00000
  Li4 Li 0.39838 0.61603 0.04130 1.00000
  V1 V 0.82963 0.50332 0.29258 1.00000
  V2 V 0.67037 0.00332 0.29258 1.00000
  V3 V 0.32963 0.99668 0.70742 1.00000
  V4 V 0.17037 0.49668 0.70742 1.00000
  P1 P 0.40229 0.07191 0.20711 1.00000
  P2 P 0.09771 0.57191 0.20711 1.00000
  P3 P 0.90229 0.42809 0.79289 1.00000
  P4 P 0.59771 0.92809 0.79289 1.00000
  O1 O 0.15841 0.44313 0.04432 1.00000
  O2 O 0.44477 0.30583 0.10683 1.00000
  O3 O 0.34159 0.94313 0.04432 1.00000
  O4 O 0.05523 0.80583 0.10683 1.00000
  O5 O 0.71213 0.28661 0.26039 1.00000
  O6 O 0.98888 0.41956 0.30332 1.00000
  O7 O 0.78787 0.78661 0.26039 1.00000
  O8 O 0.51112 0.91956 0.30332 1.00000
  O9 O 0.31507 0.07705 0.39715 1.00000
  O10 O 0.18493 0.57705 0.39715 1.00000
  O11 O 0.81507 0.42295 0.60285 1.00000
  O12 O 0.68493 0.92295 0.60285 1.00000
  O13 O 0.48888 0.08044 0.69668 1.00000
  O14 O 0.21213 0.21339 0.73961 1.00000
  O15 O 0.01112 0.58044 0.69668 1.00000
  O16 O 0.28787 0.71339 0.73961 1.00000
  O17 O 0.94477 0.19417 0.89317 1.00000
  O18 O 0.65841 0.05687 0.95568 1.00000
  O19 O 0.55523 0.69417 0.89317 1.00000
  O20 O 0.84159 0.55687 0.95568 1.00000
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