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Li2U(VS3)2

Alexandria ALEX

Alex-ID: agm004586166 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Li2U(VS3)2
Alex-ID
agm004586166
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
206.81
ų
Cell a
6.2482
Å
Cell b
6.2482
Å
Cell c
6.4933
Å
α angle
99.04
°
β angle
99.04
°
γ angle
120.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2U(VS3)2
Li
2.00 · 18.2%
U
1.00 · 9.1%
V
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0372
eV/atom
Formation energy
-1.5530
eV/atom
Corrected total energy
-75.2010
eV
Raw total energy
-71.2202
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0429
eV
DOS at Fermi level
9.6271
Total magnetisation
6.0001
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Li2US3 U8VS17 LiVS2 Li9(VS2)14

Computed at

2022-06-24 03:12:34.474740

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: agm004586166).

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 agm004586166
data_agm004586166
_cell_length_a     6.24816
_cell_length_b     6.24816
_cell_length_c     6.49333
_cell_angle_alpha  99.04084
_cell_angle_beta   99.04084
_cell_angle_gamma  120.64661
_cell_volume       206.81422
_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 0.83542 0.16458 0.00000 1.00000
  Li2 Li 0.16458 0.83542 0.00000 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  V1 V 0.33429 0.66571 0.50000 1.00000
  V2 V 0.66571 0.33429 0.50000 1.00000
  S1 S 0.72266 0.72266 0.73400 1.00000
  S2 S 0.07155 0.43057 0.73082 1.00000
  S3 S 0.27734 0.27734 0.26600 1.00000
  S4 S 0.43057 0.07155 0.73082 1.00000
  S5 S 0.92845 0.56943 0.26918 1.00000
  S6 S 0.56943 0.92845 0.26918 1.00000
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