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LiV(CO3)2

Alexandria ALEX

Alex-ID: agm005289154 · Space group: P2_1 (#4)

Basic Information

Formula
LiV(CO3)2
Alex-ID
agm005289154
Elements
4
Sites
20
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
208.96
ų
Cell a
4.7635
Å
Cell b
6.2104
Å
Cell c
7.4054
Å
α angle
72.52
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiV(CO3)2
Li
2.00 · 10.0%
V
2.00 · 10.0%
C
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0641
eV/atom
Formation energy
-2.0686
eV/atom
Corrected total energy
-159.8307
eV
Raw total energy
-148.0392
eV

Electronic Structure

Indirect band gap
2.0641
eV
Direct band gap
2.1419
eV
DOS at Fermi level
0.0000
Total magnetisation
3.9799
μB

Additional Information

Prototype ID

ABC2D6_351_spg4

Decomposition

LiV(CO3)2

Computed at

2023-05-08 04:20:38.122742

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: agm005289154).

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 agm005289154
data_agm005289154
_cell_length_a     4.76354
_cell_length_b     6.21041
_cell_length_c     7.40536
_cell_angle_alpha  72.52177
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       208.96212
_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 0.02861 0.31962 0.57017 1.00000
  Li2 Li 0.52861 0.68038 0.42983 1.00000
  V1 V 0.50513 0.73813 0.88415 1.00000
  V2 V 0.00513 0.26187 0.11585 1.00000
  C1 C 0.02441 0.74136 0.63672 1.00000
  C2 C 0.45895 0.25226 0.88466 1.00000
  C3 C 0.95895 0.74774 0.11534 1.00000
  C4 C 0.52441 0.25864 0.36328 1.00000
  O1 O 0.91887 0.63957 0.52803 1.00000
  O2 O 0.30493 0.75844 0.64463 1.00000
  O3 O 0.87985 0.83421 0.73954 1.00000
  O4 O 0.55181 0.07084 0.86486 1.00000
  O5 O 0.19409 0.30583 0.86255 1.00000
  O6 O 0.13336 0.60432 0.07334 1.00000
  O7 O 0.63336 0.39568 0.92666 1.00000
  O8 O 0.69409 0.69417 0.13745 1.00000
  O9 O 0.05181 0.92916 0.13514 1.00000
  O10 O 0.37985 0.16579 0.26046 1.00000
  O11 O 0.80493 0.24156 0.35537 1.00000
  O12 O 0.41887 0.36043 0.47197 1.00000
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