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LiVP3HO10

Alexandria ALEX

Alex-ID: agm005253133 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
LiVP3HO10
Alex-ID
agm005253133
Elements
5
Sites
32
Space group
P-1 (#2)
Crystal system
triclinic
Volume
423.76
ų
Cell a
6.4892
Å
Cell b
8.0325
Å
Cell c
9.0251
Å
α angle
97.93
°
β angle
98.80
°
γ angle
111.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiVP3HO10
Li
2.00 · 6.3%
V
2.00 · 6.3%
P
6.00 · 18.8%
H
2.00 · 6.3%
O
20.00 · 62.5%

Energy & Stability

Energy above hull
0.0588
eV/atom
Formation energy
-2.5152
eV/atom
Corrected total energy
-240.6535
eV
Raw total energy
-223.2437
eV

Electronic Structure

Indirect band gap
2.2010
eV
Direct band gap
2.2068
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD3E10_0_spg2

Decomposition

LiP(HO2)2 VP3(HO5)2 LiVP2O7 LiV(PO3)4

Computed at

2024-10-18 12:58:47

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: agm005253133).

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 agm005253133
data_agm005253133
_cell_length_a     6.48917
_cell_length_b     8.03246
_cell_length_c     9.02509
_cell_angle_alpha  97.93259
_cell_angle_beta   98.80229
_cell_angle_gamma  111.20316
_cell_volume       423.76014
_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 0.73697 0.01515 0.77141 1.00000
  Li2 Li 0.26303 0.98485 0.22859 1.00000
  V1 V 0.09943 0.33048 0.65976 1.00000
  V2 V 0.90057 0.66952 0.34024 1.00000
  P1 P 0.74358 0.90250 0.10435 1.00000
  P2 P 0.38500 0.64913 0.23399 1.00000
  P3 P 0.77491 0.22493 0.32363 1.00000
  P4 P 0.22509 0.77507 0.67637 1.00000
  P5 P 0.61500 0.35087 0.76601 1.00000
  P6 P 0.25642 0.09750 0.89565 1.00000
  H1 H 0.27574 0.35212 0.12046 1.00000
  H2 H 0.72426 0.64788 0.87954 1.00000
  O1 O 0.74213 0.86913 0.93684 1.00000
  O2 O 0.57638 0.64080 0.34690 1.00000
  O3 O 0.49378 0.79372 0.12715 1.00000
  O4 O 0.24984 0.46656 0.11193 1.00000
  O5 O 0.08605 0.14882 0.79264 1.00000
  O6 O 0.98449 0.23933 0.44327 1.00000
  O7 O 0.79754 0.11163 0.16303 1.00000
  O8 O 0.44961 0.87533 0.64416 1.00000
  O9 O 0.22349 0.72200 0.29516 1.00000
  O10 O 0.81862 0.41174 0.28289 1.00000
  O11 O 0.18138 0.58826 0.71711 1.00000
  O12 O 0.77651 0.27800 0.70484 1.00000
  O13 O 0.55039 0.12467 0.35584 1.00000
  O14 O 0.20246 0.88837 0.83697 1.00000
  O15 O 0.01551 0.76067 0.55673 1.00000
  O16 O 0.91395 0.85118 0.20736 1.00000
  O17 O 0.75016 0.53344 0.88807 1.00000
  O18 O 0.50621 0.20628 0.87285 1.00000
  O19 O 0.42362 0.35920 0.65310 1.00000
  O20 O 0.25787 0.13087 0.06316 1.00000
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