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LiVP2HO7

Alexandria ALEX

Alex-ID: agm003279255 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
LiVP2HO7
Alex-ID
agm003279255
Elements
5
Sites
24
Space group
P-1 (#2)
Crystal system
triclinic
Volume
272.37
ų
Cell a
6.6038
Å
Cell b
6.6572
Å
Cell c
6.6833
Å
α angle
68.89
°
β angle
90.14
°
γ angle
84.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiVP2HO7
Li
2.00 · 8.3%
V
2.00 · 8.3%
P
4.00 · 16.7%
H
2.00 · 8.3%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0518
eV/atom
Formation energy
-2.4678
eV/atom
Corrected total energy
-178.8251
eV
Raw total energy
-165.6290
eV

Electronic Structure

Indirect band gap
2.5918
eV
Direct band gap
2.7133
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABCD2E7_94_spg2

Decomposition

LiP(HO2)2 VP LiVP2O7 H2O

Computed at

2022-01-16 01:08:24.928782

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: agm003279255).

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 agm003279255
data_agm003279255
_cell_length_a     6.60379
_cell_length_b     6.65720
_cell_length_c     6.68327
_cell_angle_alpha  68.88904
_cell_angle_beta   90.14174
_cell_angle_gamma  84.04701
_cell_volume       272.36599
_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 0.13699 0.71066 0.13512 1.00000
  Li2 Li 0.86301 0.28934 0.86488 1.00000
  V1 V 0.35154 0.90147 0.71417 1.00000
  V2 V 0.64846 0.09853 0.28583 1.00000
  P1 P 0.15411 0.22627 0.23385 1.00000
  P2 P 0.84589 0.77373 0.76615 1.00000
  P3 P 0.38631 0.36143 0.82109 1.00000
  P4 P 0.61369 0.63857 0.17891 1.00000
  H1 H 0.18133 0.34206 0.50304 1.00000
  H2 H 0.81867 0.65794 0.49696 1.00000
  O1 O 0.10624 0.39712 0.34671 1.00000
  O2 O 0.89376 0.60288 0.65329 1.00000
  O3 O 0.03573 0.86091 0.81621 1.00000
  O4 O 0.96427 0.13909 0.18379 1.00000
  O5 O 0.22895 0.37817 0.00877 1.00000
  O6 O 0.77105 0.62183 0.99123 1.00000
  O7 O 0.27806 0.23246 0.70957 1.00000
  O8 O 0.72194 0.76754 0.29043 1.00000
  O9 O 0.32466 0.05328 0.35951 1.00000
  O10 O 0.67534 0.94672 0.64049 1.00000
  O11 O 0.39651 0.59391 0.68021 1.00000
  O12 O 0.60349 0.40609 0.31979 1.00000
  O13 O 0.41542 0.76403 0.05914 1.00000
  O14 O 0.58458 0.23597 0.94086 1.00000
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