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Li(VCl3)2

Alexandria ALEX

Alex-ID: agm003498596 · Space group: C2/c (#15)

Basic Information

Formula
Li(VCl3)2
Alex-ID
agm003498596
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
479.41
ų
Cell a
6.7053
Å
Cell b
8.5627
Å
Cell c
8.5627
Å
α angle
84.09
°
β angle
81.58
°
γ angle
81.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(VCl3)2
Li
2.00 · 11.1%
V
4.00 · 22.2%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2000
eV/atom
Formation energy
-1.5660
eV/atom
Corrected total energy
-83.5361
eV
Raw total energy
-83.5361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
10.7972
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB2C6_692_spg15

Decomposition

Li(VCl3)2

Computed at

2022-02-28 13:14:37.462804

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: agm003498596).

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 agm003498596
data_agm003498596
_cell_length_a     6.70530
_cell_length_b     8.56265
_cell_length_c     8.56265
_cell_angle_alpha  84.08864
_cell_angle_beta   81.57986
_cell_angle_gamma  81.57986
_cell_volume       479.41146
_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 0.25000 0.10204 0.89796 1.00000
  Li2 Li 0.75000 0.89796 0.10204 1.00000
  V1 V 0.21266 0.61567 0.79575 1.00000
  V2 V 0.28734 0.20425 0.38433 1.00000
  V3 V 0.78734 0.38433 0.20425 1.00000
  V4 V 0.71266 0.79575 0.61567 1.00000
  Cl1 Cl 0.41544 0.70927 0.57307 1.00000
  Cl2 Cl 0.08456 0.42693 0.29073 1.00000
  Cl3 Cl 0.58456 0.29073 0.42693 1.00000
  Cl4 Cl 0.91544 0.57307 0.70927 1.00000
  Cl5 Cl 0.87284 0.87057 0.37471 1.00000
  Cl6 Cl 0.62716 0.62529 0.12943 1.00000
  Cl7 Cl 0.12716 0.12943 0.62529 1.00000
  Cl8 Cl 0.37284 0.37471 0.87057 1.00000
  Cl9 Cl 0.11240 0.81316 0.96141 1.00000
  Cl10 Cl 0.38760 0.03859 0.18684 1.00000
  Cl11 Cl 0.88760 0.18684 0.03859 1.00000
  Cl12 Cl 0.61240 0.96141 0.81316 1.00000
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