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LiV(CO3)2

Alexandria ALEX

Alex-ID: agm005506941 · Space group: R32 (#155)

Alexandria Database API

Basic Information

Formula
LiV(CO3)2
Alex-ID
agm005506941
Elements
4
Sites
10
Space group
R32 (#155)
Crystal system
trigonal
Volume
102.37
ų
Cell a
6.0474
Å
Cell b
6.0474
Å
Cell c
6.0474
Å
α angle
45.46
°
β angle
45.46
°
γ angle
45.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiV(CO3)2
Li
1.00 · 10.0%
V
1.00 · 10.0%
C
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1319
eV/atom
Formation energy
-2.0007
eV/atom
Corrected total energy
-79.2369
eV
Raw total energy
-73.3412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5333
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D6_369_spg155

Decomposition

LiV(CO3)2

Computed at

2023-03-20 06:55:05.269141

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: agm005506941).

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 agm005506941
data_agm005506941
_cell_length_a     6.04737
_cell_length_b     6.04737
_cell_length_c     6.04737
_cell_angle_alpha  45.46292
_cell_angle_beta   45.46292
_cell_angle_gamma  45.46292
_cell_volume       102.37291
_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 0.50000 0.50000 0.50000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  C1 C 0.25517 0.25517 0.25517 1.00000
  C2 C 0.74483 0.74483 0.74483 1.00000
  O1 O 0.00785 0.45555 0.77429 1.00000
  O2 O 0.54445 0.99215 0.22571 1.00000
  O3 O 0.22571 0.54445 0.99215 1.00000
  O4 O 0.45555 0.77429 0.00785 1.00000
  O5 O 0.99215 0.22571 0.54445 1.00000
  O6 O 0.77429 0.00785 0.45555 1.00000
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