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LiVPO5

Alexandria ALEX

Alex-ID: agm005284705 · Space group: P2_12_12_1 (#19)

Alexandria Database API

Basic Information

Formula
LiVPO5
Alex-ID
agm005284705
Elements
4
Sites
32
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
426.83
ų
Cell a
6.2436
Å
Cell b
8.2426
Å
Cell c
8.2937
Å
α angle
90.00
°
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
0.0434
eV/atom
Formation energy
-2.6211
eV/atom
Corrected total energy
-248.8097
eV
Raw total energy
-228.0359
eV

Electronic Structure

Indirect band gap
3.1179
eV
Direct band gap
3.1209
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD5_22_spg19

Decomposition

LiVPO5

Computed at

2024-10-15 19:49:47

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: agm005284705).

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 agm005284705
data_agm005284705
_cell_length_a     6.24365
_cell_length_b     8.24263
_cell_length_c     8.29371
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       426.82839
_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 0.38566 0.70950 0.76911 1.00000
  Li2 Li 0.11434 0.29050 0.26911 1.00000
  Li3 Li 0.61434 0.20950 0.73089 1.00000
  Li4 Li 0.88566 0.79050 0.23089 1.00000
  V1 V 0.88156 0.55540 0.59942 1.00000
  V2 V 0.61844 0.44460 0.09942 1.00000
  V3 V 0.11844 0.05540 0.90058 1.00000
  V4 V 0.38156 0.94460 0.40058 1.00000
  P1 P 0.88698 0.69483 0.88971 1.00000
  P2 P 0.61302 0.30517 0.38971 1.00000
  P3 P 0.11302 0.19483 0.61029 1.00000
  P4 P 0.38698 0.80517 0.11029 1.00000
  O1 O 0.89169 0.67929 0.44525 1.00000
  O2 O 0.69660 0.65608 0.77211 1.00000
  O3 O 0.41172 0.62526 0.06782 1.00000
  O4 O 0.85591 0.60279 0.05174 1.00000
  O5 O 0.07641 0.62901 0.78442 1.00000
  O6 O 0.42359 0.37099 0.28442 1.00000
  O7 O 0.64409 0.39721 0.55174 1.00000
  O8 O 0.08828 0.37474 0.56782 1.00000
  O9 O 0.80340 0.34392 0.27211 1.00000
  O10 O 0.60831 0.32071 0.94525 1.00000
  O11 O 0.10831 0.17929 0.05475 1.00000
  O12 O 0.30340 0.15608 0.72789 1.00000
  O13 O 0.58828 0.12526 0.43218 1.00000
  O14 O 0.14409 0.10279 0.44826 1.00000
  O15 O 0.92359 0.12901 0.71558 1.00000
  O16 O 0.57641 0.87099 0.21558 1.00000
  O17 O 0.35591 0.89721 0.94826 1.00000
  O18 O 0.91172 0.87474 0.93218 1.00000
  O19 O 0.19660 0.84392 0.22789 1.00000
  O20 O 0.39169 0.82071 0.55475 1.00000
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