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HEAS Data Platform · Materials Science Database

LiVSnO5

Alexandria ALEX

Alex-ID: agm005064342 · Space group: C2/c (#15)

Basic Information

Formula
LiVSnO5
Alex-ID
agm005064342
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
208.53
ų
Cell a
5.7568
Å
Cell b
5.7568
Å
Cell c
7.3544
Å
α angle
102.49
°
β angle
102.49
°
γ angle
111.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiVSnO5
Li
2.00 · 12.5%
V
2.00 · 12.5%
Sn
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0664
eV/atom
Formation energy
-2.2539
eV/atom
Corrected total energy
-115.7156
eV
Raw total energy
-105.3287
eV

Electronic Structure

Indirect band gap
2.1513
eV
Direct band gap
2.1617
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD5_28_spg15

Decomposition

LiVO3 SnO2

Computed at

2022-07-12 21:30:47.148817

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: agm005064342).

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 agm005064342
data_agm005064342
_cell_length_a     5.75681
_cell_length_b     5.75681
_cell_length_c     7.35440
_cell_angle_alpha  102.48690
_cell_angle_beta   102.48690
_cell_angle_gamma  111.93881
_cell_volume       208.52615
_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 0.28712 0.71288 0.25000 1.00000
  Li2 Li 0.71288 0.28712 0.75000 1.00000
  V1 V 0.69882 0.30118 0.25000 1.00000
  V2 V 0.30118 0.69882 0.75000 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Sn2 Sn 0.00000 0.00000 0.00000 1.00000
  O1 O 0.08529 0.91471 0.25000 1.00000
  O2 O 0.91471 0.08529 0.75000 1.00000
  O3 O 0.95480 0.33787 0.14580 1.00000
  O4 O 0.04520 0.66213 0.85420 1.00000
  O5 O 0.66213 0.04520 0.35420 1.00000
  O6 O 0.33787 0.95480 0.64580 1.00000
  O7 O 0.77284 0.58932 0.43232 1.00000
  O8 O 0.22716 0.41068 0.56768 1.00000
  O9 O 0.41068 0.22716 0.06768 1.00000
  O10 O 0.58932 0.77284 0.93232 1.00000
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