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HEAS Data Platform · Materials Science Database

Li3VPCO7

Alexandria ALEX

Alex-ID: agm005244516 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
Li3VPCO7
Alex-ID
agm005244516
Elements
5
Sites
26
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
293.03
ų
Cell a
6.7160
Å
Cell b
5.2182
Å
Cell c
8.3699
Å
α angle
87.44
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3VPCO7
Li
6.00 · 23.1%
V
2.00 · 7.7%
P
2.00 · 7.7%
C
2.00 · 7.7%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.0865
eV/atom
Formation energy
-2.4062
eV/atom
Corrected total energy
-190.9639
eV
Raw total energy
-177.7679
eV

Electronic Structure

Indirect band gap
2.6676
eV
Direct band gap
2.6712
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABCD3E7_20_spg4

Decomposition

LiV(CO3)2 Li3V2(PO4)3 V2O3 Li3PO4 C

Computed at

2023-05-10 14:12:03.917892

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: agm005244516).

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 agm005244516
data_agm005244516
_cell_length_a     6.71596
_cell_length_b     5.21819
_cell_length_c     8.36992
_cell_angle_alpha  87.44190
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       293.03317
_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 0.51530 0.05163 0.99524 1.00000
  Li2 Li 0.01530 0.94837 0.00476 1.00000
  Li3 Li 0.23672 0.41072 0.15922 1.00000
  Li4 Li 0.73672 0.58928 0.84078 1.00000
  Li5 Li 0.33961 0.42362 0.49676 1.00000
  Li6 Li 0.83961 0.57638 0.50324 1.00000
  V1 V 0.24995 0.92874 0.73321 1.00000
  V2 V 0.74995 0.07126 0.26679 1.00000
  P1 P 0.25201 0.95905 0.32253 1.00000
  P2 P 0.75201 0.04095 0.67747 1.00000
  C1 C 0.74264 0.53293 0.14936 1.00000
  C2 C 0.24264 0.46707 0.85064 1.00000
  O1 O 0.72972 0.34749 0.04922 1.00000
  O2 O 0.22972 0.65251 0.95078 1.00000
  O3 O 0.75285 0.76801 0.09394 1.00000
  O4 O 0.25285 0.23199 0.90606 1.00000
  O5 O 0.06837 0.07253 0.22672 1.00000
  O6 O 0.56837 0.92747 0.77328 1.00000
  O7 O 0.43263 0.07560 0.22538 1.00000
  O8 O 0.93263 0.92440 0.77462 1.00000
  O9 O 0.74799 0.47518 0.30065 1.00000
  O10 O 0.24799 0.52482 0.69935 1.00000
  O11 O 0.24927 0.66307 0.33052 1.00000
  O12 O 0.74927 0.33693 0.66948 1.00000
  O13 O 0.25746 0.07146 0.49065 1.00000
  O14 O 0.75746 0.92854 0.50935 1.00000
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