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LiV2Zn2(SiO5)2

Alexandria ALEX

Alex-ID: agm005266574 · Space group: P1 (#1)

Basic Information

Formula
LiV2Zn2(SiO5)2
Alex-ID
agm005266574
Elements
5
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
188.36
ų
Cell a
5.3328
Å
Cell b
5.5441
Å
Cell c
7.2512
Å
α angle
107.54
°
β angle
108.87
°
γ angle
96.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiV2Zn2(SiO5)2
Li
1.00 · 5.9%
V
2.00 · 11.8%
Zn
2.00 · 11.8%
Si
2.00 · 11.8%
O
10.00 · 58.8%

Energy & Stability

Energy above hull
0.0764
eV/atom
Formation energy
-2.5401
eV/atom
Corrected total energy
-126.3165
eV
Raw total energy
-115.9296
eV

Electronic Structure

Indirect band gap
1.3663
eV
Direct band gap
1.5418
eV
DOS at Fermi level
-0.0001
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB2C2D2E10_24_spg1

Decomposition

Zn2SiO4 LiV3Zn2O8 Li2ZnSiO4 V3O5 SiO2

Computed at

2023-05-07 11:20:33.358168

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: agm005266574).

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 agm005266574
data_agm005266574
_cell_length_a     5.33285
_cell_length_b     5.54407
_cell_length_c     7.25122
_cell_angle_alpha  107.53632
_cell_angle_beta   108.86648
_cell_angle_gamma  96.20314
_cell_volume       188.35791
_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 0.00068 0.91859 0.19058 1.00000
  V1 V 0.53179 0.00219 0.50183 1.00000
  V2 V 0.47416 0.99172 0.99277 1.00000
  Zn1 Zn 0.24555 0.34650 0.72158 1.00000
  Zn2 Zn 0.73139 0.58078 0.26496 1.00000
  Si1 Si 0.81850 0.62737 0.75124 1.00000
  Si2 Si 0.17735 0.38747 0.25160 1.00000
  O1 O 0.58181 0.64681 0.85495 1.00000
  O2 O 0.74641 0.73296 0.55696 1.00000
  O3 O 0.36657 0.32340 0.11095 1.00000
  O4 O 0.27177 0.24619 0.42615 1.00000
  O5 O 0.18768 0.69992 0.33978 1.00000
  O6 O 0.85309 0.25825 0.11629 1.00000
  O7 O 0.85343 0.32329 0.66533 1.00000
  O8 O 0.10899 0.79974 0.93674 1.00000
  O9 O 0.62722 0.91600 0.23988 1.00000
  O10 O 0.41786 0.05026 0.74936 1.00000
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