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Li2V2SnO6

Alexandria ALEX

Alex-ID: agm003228366 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
Li2V2SnO6
Alex-ID
agm003228366
Elements
4
Sites
22
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
256.42
ų
Cell a
5.3427
Å
Cell b
10.3086
Å
Cell c
5.3427
Å
α angle
90.00
°
β angle
119.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2V2SnO6
Li
4.00 · 18.2%
V
4.00 · 18.2%
Sn
2.00 · 9.1%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0843
eV/atom
Formation energy
-2.2882
eV/atom
Corrected total energy
-161.9748
eV
Raw total energy
-146.8193
eV

Electronic Structure

Indirect band gap
1.7926
eV
Direct band gap
1.8126
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB2C2D6_33_spg64

Decomposition

LiVO2 LiVSnO4

Computed at

2021-12-19 10:52:20.942234

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: agm003228366).

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 agm003228366
data_agm003228366
_cell_length_a     5.34266
_cell_length_b     10.30860
_cell_length_c     5.34268
_cell_angle_alpha  89.99559
_cell_angle_beta   119.37520
_cell_angle_gamma  89.99608
_cell_volume       256.41722
_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 0.63493 0.75003 0.13472 1.00000
  Li2 Li 0.86526 0.24997 0.36509 1.00000
  Li3 Li 0.13468 0.75005 0.63491 1.00000
  Li4 Li 0.36510 0.24995 0.86533 1.00000
  V1 V 0.33690 0.00000 0.66311 1.00000
  V2 V 0.16313 0.50000 0.83688 1.00000
  V3 V 0.83696 0.50000 0.16304 1.00000
  V4 V 0.66303 1.00000 0.33698 1.00000
  Sn1 Sn 0.99996 0.00000 0.00004 1.00000
  Sn2 Sn 0.50002 0.50000 0.49997 1.00000
  O1 O 0.16631 0.59725 0.16621 1.00000
  O2 O 0.33367 0.09728 0.33375 1.00000
  O3 O 0.66625 0.90273 0.66634 1.00000
  O4 O 0.83378 0.40273 0.83368 1.00000
  O5 O 0.66418 0.10779 0.01669 1.00000
  O6 O 0.33577 0.89223 0.98340 1.00000
  O7 O 0.51670 0.39220 0.16420 1.00000
  O8 O 0.83579 0.60779 0.48330 1.00000
  O9 O 0.98332 0.89222 0.33582 1.00000
  O10 O 0.16427 0.39222 0.51661 1.00000
  O11 O 0.48339 0.60778 0.83573 1.00000
  O12 O 0.01660 0.10778 0.66423 1.00000
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