Navigation

HEAS Data Platform · Materials Science Database

Li3V2(CO3)4

Alexandria ALEX

Alex-ID: agm005283150 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Li3V2(CO3)4
Alex-ID
agm005283150
Elements
4
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
258.65
ų
Cell a
5.3296
Å
Cell b
6.4858
Å
Cell c
8.5667
Å
α angle
83.69
°
β angle
107.44
°
γ angle
113.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3V2(CO3)4
Li
3.00 · 14.3%
V
2.00 · 9.5%
C
4.00 · 19.0%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0791
eV/atom
Formation energy
-2.0740
eV/atom
Corrected total energy
-163.9271
eV
Raw total energy
-152.1356
eV

Electronic Structure

Indirect band gap
1.0228
eV
Direct band gap
1.0363
eV
DOS at Fermi level
-0.0576
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

A2B3C4D12_39_spg1

Decomposition

LiV(CO3)2 Li2CO3 V2O3 C

Computed at

2023-05-08 15:56:54.310525

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: agm005283150).

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 agm005283150
data_agm005283150
_cell_length_a     5.32963
_cell_length_b     6.48577
_cell_length_c     8.56668
_cell_angle_alpha  83.68976
_cell_angle_beta   107.43654
_cell_angle_gamma  113.71081
_cell_volume       258.64818
_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 0.25889 0.47983 0.85483 1.00000
  Li2 Li 0.15418 0.93921 0.67487 1.00000
  Li3 Li 0.54912 0.07042 0.31070 1.00000
  V1 V 0.88257 0.00194 0.00154 1.00000
  V2 V 0.63894 0.49529 0.49019 1.00000
  C1 C 0.72422 0.59911 0.78921 1.00000
  C2 C 0.73376 0.11668 0.69530 1.00000
  C3 C 0.92281 0.88078 0.30037 1.00000
  C4 C 0.33581 0.39243 0.20757 1.00000
  O1 O 0.72275 0.65694 0.92554 1.00000
  O2 O 0.98405 0.10911 0.75724 1.00000
  O3 O 0.56366 0.05477 0.78686 1.00000
  O4 O 0.94890 0.60960 0.74952 1.00000
  O5 O 0.48218 0.52412 0.67239 1.00000
  O6 O 0.65683 0.18552 0.54577 1.00000
  O7 O 0.91761 0.80359 0.44950 1.00000
  O8 O 0.59414 0.39418 0.25122 1.00000
  O9 O 0.25981 0.43636 0.32799 1.00000
  O10 O 0.70609 0.91919 0.20629 1.00000
  O11 O 0.13651 0.92216 0.24587 1.00000
  O12 O 0.17061 0.34832 0.06173 1.00000
Get direct link