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HEAS Data Platform · Materials Science Database

Li6VCl8

Alexandria ALEX

Alex-ID: agm003217331 · Space group: Fm-3m (#225)

Basic Information

Formula
Li6VCl8
Alex-ID
agm003217331
Elements
3
Sites
15
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
275.63
ų
Cell a
7.3049
Å
Cell b
7.3049
Å
Cell c
7.3049
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6VCl8
Li
6.00 · 40.0%
V
1.00 · 6.7%
Cl
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0189
eV/atom
Formation energy
-1.9915
eV/atom
Corrected total energy
-60.5043
eV
Raw total energy
-60.5043
eV

Electronic Structure

Indirect band gap
1.4547
eV
Direct band gap
1.4547
eV
DOS at Fermi level
-0.0005
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB6C8_4_spg225

Decomposition

Li(VCl3)2 V LiCl

Computed at

2021-12-06 01:15:02.360489

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: agm003217331).

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 agm003217331
data_agm003217331
_cell_length_a     7.30489
_cell_length_b     7.30489
_cell_length_c     7.30489
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       275.62992
_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 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.50000 0.00000 0.00000 1.00000
  Li4 Li 0.00000 0.50000 0.50000 1.00000
  Li5 Li 0.50000 0.00000 0.50000 1.00000
  Li6 Li 0.00000 0.00000 0.50000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.75943 0.24057 0.75943 1.00000
  Cl2 Cl 0.25000 0.25000 0.25000 1.00000
  Cl3 Cl 0.75000 0.75000 0.75000 1.00000
  Cl4 Cl 0.24057 0.75943 0.24057 1.00000
  Cl5 Cl 0.24057 0.75943 0.75943 1.00000
  Cl6 Cl 0.75943 0.24057 0.24057 1.00000
  Cl7 Cl 0.75943 0.75943 0.24057 1.00000
  Cl8 Cl 0.24057 0.24057 0.75943 1.00000
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