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Li4V3SiO10

Alexandria ALEX

Alex-ID: agm003222425 · Space group: P1 (#1)

Basic Information

Formula
Li4V3SiO10
Alex-ID
agm003222425
Elements
4
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
244.98
ų
Cell a
5.1086
Å
Cell b
6.0623
Å
Cell c
8.3072
Å
α angle
90.53
°
β angle
107.77
°
γ angle
90.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4V3SiO10
Li
4.00 · 22.2%
V
3.00 · 16.7%
Si
1.00 · 5.6%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0729
eV/atom
Formation energy
-2.5580
eV/atom
Corrected total energy
-136.0598
eV
Raw total energy
-123.9909
eV

Electronic Structure

Indirect band gap
1.4318
eV
Direct band gap
1.5049
eV
DOS at Fermi level
-0.0004
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB3C4D10_3_spg1

Decomposition

Li2VSiO5 Li3VO4 V3O5 SiO2

Computed at

2021-12-07 08:29:09.485625

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: agm003222425).

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 agm003222425
data_agm003222425
_cell_length_a     5.10859
_cell_length_b     6.06230
_cell_length_c     8.30723
_cell_angle_alpha  90.52824
_cell_angle_beta   107.77023
_cell_angle_gamma  90.19912
_cell_volume       244.98234
_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 0.01937 0.33940 0.89111 1.00000
  Li2 Li 0.62899 0.35413 0.12445 1.00000
  Li3 Li 0.13387 0.66267 0.11133 1.00000
  Li4 Li 0.52202 0.65875 0.90208 1.00000
  V1 V 0.43465 0.16175 0.72117 1.00000
  V2 V 0.20882 0.16286 0.28636 1.00000
  V3 V 0.92197 0.82635 0.70075 1.00000
  Si1 Si 0.70898 0.84755 0.27651 1.00000
  O1 O 0.80121 0.10595 0.74759 1.00000
  O2 O 0.54961 0.09170 0.25371 1.00000
  O3 O 0.26635 0.24592 0.50331 1.00000
  O4 O 0.40029 0.33698 0.87985 1.00000
  O5 O 0.02812 0.34334 0.13293 1.00000
  O6 O 0.53309 0.66611 0.14375 1.00000
  O7 O 0.89025 0.64991 0.85758 1.00000
  O8 O 0.76810 0.77014 0.47469 1.00000
  O9 O 0.29845 0.88401 0.75053 1.00000
  O10 O 0.00986 0.89249 0.24226 1.00000
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