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LiVSiO4

Alexandria ALEX

Alex-ID: agm005223170 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
LiVSiO4
Alex-ID
agm005223170
Elements
4
Sites
28
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
290.42
ų
Cell a
4.7916
Å
Cell b
5.8102
Å
Cell c
10.4318
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiVSiO4
Li
4.00 · 14.3%
V
4.00 · 14.3%
Si
4.00 · 14.3%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-2.8240
eV/atom
Corrected total energy
-224.2255
eV
Raw total energy
-206.2609
eV

Electronic Structure

Indirect band gap
1.8492
eV
Direct band gap
1.8999
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABCD4_36_spg62

Decomposition

LiV(SiO3)2 V2O3 Li2SiO3

Computed at

2022-12-13 01:19:55.730857

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: agm005223170).

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 agm005223170
data_agm005223170
_cell_length_a     4.79155
_cell_length_b     5.81022
_cell_length_c     10.43178
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       290.42069
_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 0.50000 0.50000 0.50000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Li3 Li 0.00000 0.00000 0.00000 1.00000
  Li4 Li 0.00000 0.50000 0.00000 1.00000
  V1 V 0.49875 0.75000 0.22651 1.00000
  V2 V 0.00125 0.75000 0.72651 1.00000
  V3 V 0.99875 0.25000 0.27349 1.00000
  V4 V 0.50125 0.25000 0.77349 1.00000
  Si1 Si 0.44569 0.25000 0.09269 1.00000
  Si2 Si 0.05431 0.25000 0.59269 1.00000
  Si3 Si 0.94569 0.75000 0.40731 1.00000
  Si4 Si 0.55431 0.75000 0.90731 1.00000
  O1 O 0.21778 0.75000 0.90047 1.00000
  O2 O 0.68968 0.75000 0.05047 1.00000
  O3 O 0.21023 0.46477 0.67409 1.00000
  O4 O 0.21023 0.03523 0.67409 1.00000
  O5 O 0.28977 0.46477 0.17409 1.00000
  O6 O 0.28977 0.03523 0.17409 1.00000
  O7 O 0.81032 0.75000 0.55047 1.00000
  O8 O 0.28222 0.75000 0.40047 1.00000
  O9 O 0.71778 0.25000 0.59953 1.00000
  O10 O 0.18968 0.25000 0.44953 1.00000
  O11 O 0.78977 0.96477 0.32591 1.00000
  O12 O 0.78977 0.53523 0.32591 1.00000
  O13 O 0.71023 0.96477 0.82591 1.00000
  O14 O 0.71023 0.53523 0.82591 1.00000
  O15 O 0.31032 0.25000 0.94953 1.00000
  O16 O 0.78222 0.25000 0.09953 1.00000
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