LiV2(SiO4)2

Alexandria ALEX

Alex-ID: agm005223726 · Space group: Pc (#7)

Alexandria Database API

Basic Information

Formula

LiV2(SiO4)2

Alex-ID

agm005223726

Elements

Sites

Space group

Pc (#7)

Crystal system

monoclinic

Volume

279.10

Å³

Cell a

4.8521

Cell b

6.3983

Cell c

8.9902

α angle

89.75

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

LiV2(SiO4)2

2.00 · 7.7%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.0762

eV/atom

Formation energy

-2.7809

eV/atom

Corrected total energy

-213.6296

Raw total energy

-195.6649

Electronic Structure

Indirect band gap

1.1618

Direct band gap

1.2082

DOS at Fermi level

-0.0055

Total magnetisation

6.0000

μB

Additional Information

Prototype ID

AB2C2D8_45_spg26

Decomposition

Li2VSiO5 V3O5 SiO2

Computed at

2023-05-10 14:39:40.624967

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: agm005223726).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005223726
data_agm005223726
_cell_length_a     4.85205
_cell_length_b     6.39829
_cell_length_c     8.99023
_cell_angle_alpha  89.74637
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       279.09747
_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 0.77278 0.75095 0.66592 1.00000
  Li2 Li 0.22722 0.75095 0.16592 1.00000
  V1 V 0.74753 0.00171 0.99890 1.00000
  V2 V 0.74315 0.48714 0.00017 1.00000
  V3 V 0.25247 0.00171 0.49890 1.00000
  V4 V 0.25685 0.48714 0.50017 1.00000
  Si1 Si 0.27409 0.75488 0.82247 1.00000
  Si2 Si 0.77404 0.24844 0.67771 1.00000
  Si3 Si 0.72591 0.75488 0.32247 1.00000
  Si4 Si 0.22596 0.24844 0.17771 1.00000
  O1 O 0.42639 0.96370 0.87725 1.00000
  O2 O 0.44112 0.55319 0.89259 1.00000
  O3 O 0.94895 0.74126 0.87829 1.00000
  O4 O 0.82361 0.25802 0.86116 1.00000
  O5 O 0.33938 0.73974 0.63998 1.00000
  O6 O 0.45156 0.25874 0.61335 1.00000
  O7 O 0.93240 0.45980 0.61309 1.00000
  O8 O 0.91957 0.03313 0.62342 1.00000
  O9 O 0.57361 0.96370 0.37725 1.00000
  O10 O 0.55888 0.55319 0.39259 1.00000
  O11 O 0.05105 0.74126 0.37829 1.00000
  O12 O 0.17639 0.25802 0.36116 1.00000
  O13 O 0.66062 0.73974 0.13998 1.00000
  O14 O 0.54844 0.25874 0.11335 1.00000
  O15 O 0.06760 0.45980 0.11309 1.00000
  O16 O 0.08043 0.03313 0.12342 1.00000

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