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LiV(SO4)2

Alexandria ALEX

Alex-ID: agm079172387 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
LiV(SO4)2
Alex-ID
agm079172387
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
166.06
ų
Cell a
4.8674
Å
Cell b
4.9267
Å
Cell c
8.0019
Å
α angle
87.51
°
β angle
93.47
°
γ angle
119.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiV(SO4)2
Li
1.00 · 8.3%
V
1.00 · 8.3%
S
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0297
eV/atom
Formation energy
-2.2287
eV/atom
Corrected total energy
-85.6972
eV
Raw total energy
-77.0700
eV

Electronic Structure

Indirect band gap
2.0042
eV
Direct band gap
2.0527
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D8_7_spg1

Decomposition

V2(SO4)3 Li2SO4

Computed at

2025-01-09 17:50:08

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: agm079172387).

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 agm079172387
data_agm079172387
_cell_length_a     4.86741
_cell_length_b     4.92669
_cell_length_c     8.00195
_cell_angle_alpha  87.50979
_cell_angle_beta   93.47399
_cell_angle_gamma  119.87819
_cell_volume       166.05866
_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 0.11975 0.34952 0.07061 1.00000
  V1 V 0.98711 0.97092 0.49872 1.00000
  S1 S 0.34134 0.63748 0.71034 1.00000
  S2 S 0.63912 0.30011 0.27693 1.00000
  O1 O 0.08026 0.34015 0.63620 1.00000
  O2 O 0.88208 0.59838 0.35571 1.00000
  O3 O 0.30235 0.90553 0.64375 1.00000
  O4 O 0.65972 0.03201 0.35858 1.00000
  O5 O 0.65206 0.68522 0.65824 1.00000
  O6 O 0.30890 0.24602 0.30055 1.00000
  O7 O 0.33227 0.62068 0.89184 1.00000
  O8 O 0.69501 0.31398 0.09852 1.00000
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