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HEAS Data Platform · Materials Science Database

Li2VPCO7

Alexandria ALEX

Alex-ID: agm005221083 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
Li2VPCO7
Alex-ID
agm005221083
Elements
5
Sites
24
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
274.57
ų
Cell a
6.4415
Å
Cell b
5.0818
Å
Cell c
8.4353
Å
α angle
83.93
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2VPCO7
Li
4.00 · 16.7%
V
2.00 · 8.3%
P
2.00 · 8.3%
C
2.00 · 8.3%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-2.4693
eV/atom
Corrected total energy
-183.8390
eV
Raw total energy
-170.6429
eV

Electronic Structure

Indirect band gap
2.2507
eV
Direct band gap
2.3170
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD2E7_17_spg4

Decomposition

LiV(CO3)2 Li3V2(PO4)3 Li3PO4

Computed at

2023-05-09 14:39:58.297802

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: agm005221083).

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 agm005221083
data_agm005221083
_cell_length_a     6.44148
_cell_length_b     5.08177
_cell_length_c     8.43529
_cell_angle_alpha  83.92877
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       274.57309
_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 0.24426 0.29747 0.60145 1.00000
  Li2 Li 0.45756 0.77233 0.77523 1.00000
  Li3 Li 0.95756 0.22767 0.22477 1.00000
  Li4 Li 0.74426 0.70253 0.39855 1.00000
  V1 V 0.75733 0.29688 0.82398 1.00000
  V2 V 0.25733 0.70312 0.17602 1.00000
  P1 P 0.25351 0.23256 0.91679 1.00000
  P2 P 0.75351 0.76744 0.08321 1.00000
  C1 C 0.74848 0.17142 0.54638 1.00000
  C2 C 0.24848 0.82858 0.45362 1.00000
  O1 O 0.76041 0.42157 0.57152 1.00000
  O2 O 0.27540 0.91275 0.58777 1.00000
  O3 O 0.71254 0.01060 0.67723 1.00000
  O4 O 0.06341 0.29156 0.80382 1.00000
  O5 O 0.43654 0.34735 0.80830 1.00000
  O6 O 0.73341 0.63426 0.92921 1.00000
  O7 O 0.28555 0.93052 0.95575 1.00000
  O8 O 0.78555 0.06948 0.04425 1.00000
  O9 O 0.23341 0.36574 0.07079 1.00000
  O10 O 0.56341 0.70844 0.19618 1.00000
  O11 O 0.93654 0.65265 0.19170 1.00000
  O12 O 0.21254 0.98940 0.32277 1.00000
  O13 O 0.77540 0.08725 0.41223 1.00000
  O14 O 0.26041 0.57843 0.42848 1.00000
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