LiVP4(H2O7)2

Alexandria ALEX

Alex-ID: agm005240236 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

LiVP4(H2O7)2

Alex-ID

agm005240236

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

282.47

Å³

Cell a

5.3185

Cell b

7.1711

Cell c

8.1041

α angle

81.07

β angle

80.19

γ angle

68.80

Composition

Element Composition (atomic fraction)

Composition Info

Formula

LiVP4(H2O7)2

1.00 · 4.2%

4.00 · 16.7%

14.00 · 58.3%

Energy & Stability

Energy above hull

0.0142

eV/atom

Formation energy

-2.3485

eV/atom

Corrected total energy

-171.4099

Raw total energy

-159.8959

Electronic Structure

Indirect band gap

2.1680

Direct band gap

2.1890

DOS at Fermi level

0.0000

Total magnetisation

2.0000

μB

Additional Information

Prototype ID

ABC4D4E14_7_spg2

Decomposition

LiP(HO2)2 VP3(HO5)2

Computed at

2023-05-09 14:34:32.717047

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: agm005240236).

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 agm005240236
data_agm005240236
_cell_length_a     5.31850
_cell_length_b     7.17110
_cell_length_c     8.10412
_cell_angle_alpha  81.07396
_cell_angle_beta   80.19038
_cell_angle_gamma  68.79531
_cell_volume       282.47151
_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 0.00000 0.00000 0.00000 1.00000
  V1 V 0.00000 0.50000 0.00000 1.00000
  P1 P 0.31185 0.22399 0.31350 1.00000
  P2 P 0.36515 0.63273 0.22196 1.00000
  P3 P 0.63485 0.36727 0.77804 1.00000
  P4 P 0.68815 0.77601 0.68650 1.00000
  H1 H 0.09740 0.80199 0.42782 1.00000
  H2 H 0.67964 0.97390 0.36330 1.00000
  H3 H 0.32036 0.02610 0.63670 1.00000
  H4 H 0.90260 0.19801 0.57218 1.00000
  O1 O 0.14084 0.26387 0.17044 1.00000
  O2 O 0.18894 0.16160 0.48554 1.00000
  O3 O 0.15944 0.69337 0.09407 1.00000
  O4 O 0.34592 0.39162 0.85084 1.00000
  O5 O 0.35670 0.42953 0.33309 1.00000
  O6 O 0.27933 0.78748 0.35379 1.00000
  O7 O 0.60355 0.07150 0.26193 1.00000
  O8 O 0.39645 0.92850 0.73807 1.00000
  O9 O 0.72067 0.21252 0.64621 1.00000
  O10 O 0.64330 0.57047 0.66691 1.00000
  O11 O 0.65408 0.60838 0.14916 1.00000
  O12 O 0.84056 0.30663 0.90593 1.00000
  O13 O 0.81106 0.83840 0.51446 1.00000
  O14 O 0.85916 0.73613 0.82956 1.00000

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