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LiV2S4Cl10O

Alexandria ALEX

Alex-ID: agm010220073 · Space group: P1 (#1)

Basic Information

Formula
LiV2S4Cl10O
Alex-ID
agm010220073
Elements
5
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
559.37
ų
Cell a
7.6262
Å
Cell b
7.4278
Å
Cell c
10.1829
Å
α angle
81.07
°
β angle
79.43
°
γ angle
85.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiV2S4Cl10O
Li
1.00 · 5.6%
V
2.00 · 11.1%
S
4.00 · 22.2%
Cl
10.00 · 55.6%
O
1.00 · 5.6%

Energy & Stability

Energy above hull
0.1857
eV/atom
Formation energy
-1.2727
eV/atom
Corrected total energy
-77.0658
eV
Raw total energy
-70.3457
eV

Electronic Structure

Indirect band gap
1.0617
eV
Direct band gap
1.0646
eV
DOS at Fermi level
-0.0514
Total magnetisation
0.9562
μB

Additional Information

Prototype ID

ABC2D4E10_85_spg1

Decomposition

VCl4 S8O SCl Li2SO4 LiCl

Computed at

2024-04-14 00:13:37

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: agm010220073).

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 agm010220073
data_agm010220073
_cell_length_a     7.62618
_cell_length_b     7.42781
_cell_length_c     10.18292
_cell_angle_alpha  81.07492
_cell_angle_beta   79.42827
_cell_angle_gamma  85.40354
_cell_volume       559.36955
_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 0.12911 0.45732 0.46673 1.00000
  V1 V 0.40594 0.52215 0.68646 1.00000
  V2 V 0.62644 0.46550 0.33737 1.00000
  S1 S 0.92852 0.82110 0.02005 1.00000
  S2 S 0.97666 0.20362 0.91265 1.00000
  S3 S 0.09458 0.95550 0.86555 1.00000
  S4 S 0.80775 0.07349 0.06887 1.00000
  Cl1 Cl 0.24200 0.53811 0.89706 1.00000
  Cl2 Cl 0.56432 0.75937 0.69213 1.00000
  Cl3 Cl 0.59380 0.29579 0.75281 1.00000
  Cl4 Cl 0.19973 0.70402 0.57330 1.00000
  Cl5 Cl 0.91609 0.56413 0.32249 1.00000
  Cl6 Cl 0.21708 0.26712 0.65781 1.00000
  Cl7 Cl 0.73504 0.17860 0.38063 1.00000
  Cl8 Cl 0.56957 0.75166 0.22300 1.00000
  Cl9 Cl 0.36820 0.37426 0.28809 1.00000
  Cl10 Cl 0.74005 0.41594 0.06241 1.00000
  O1 O 0.54225 0.50233 0.49261 1.00000
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