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Li2(VS2)3

Alexandria ALEX

Alex-ID: agm005602665 · Space group: C2/m (#12)

Basic Information

Formula
Li2(VS2)3
Alex-ID
agm005602665
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
179.64
ų
Cell a
5.7152
Å
Cell b
5.7410
Å
Cell c
6.5560
Å
α angle
82.28
°
β angle
74.34
°
γ angle
60.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2(VS2)3
Li
2.00 · 18.2%
V
3.00 · 27.3%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0841
eV/atom
Formation energy
-1.3908
eV/atom
Corrected total energy
-71.2472
eV
Raw total energy
-67.2664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
6.7850
Total magnetisation
-0.2569
μB

Additional Information

Prototype ID

A2B3C6_239_spg12

Decomposition

LiVS2 Li9(VS2)14

Computed at

2023-06-12 15:10:37.729997

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: agm005602665).

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 agm005602665
data_agm005602665
_cell_length_a     5.71519
_cell_length_b     5.74100
_cell_length_c     6.55601
_cell_angle_alpha  82.27978
_cell_angle_beta   74.34261
_cell_angle_gamma  60.14855
_cell_volume       179.64472
_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 0.17491 0.65017 0.50000 1.00000
  Li2 Li 0.82509 0.34983 0.50000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  V2 V 0.35123 0.29754 1.00000 1.00000
  V3 V 0.64877 0.70246 0.00000 1.00000
  S1 S 0.40439 0.66094 0.77841 1.00000
  S2 S 0.74152 0.00000 0.76114 1.00000
  S3 S 0.06533 0.33906 0.77841 1.00000
  S4 S 0.25848 1.00000 0.23886 1.00000
  S5 S 0.59561 0.33906 0.22159 1.00000
  S6 S 0.93467 0.66094 0.22159 1.00000
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