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LiV2Zn2(SiO5)2

Alexandria ALEX

Alex-ID: agm005254983 · Space group: P1 (#1)

Basic Information

Formula
LiV2Zn2(SiO5)2
Alex-ID
agm005254983
Elements
5
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
194.12
ų
Cell a
5.4523
Å
Cell b
5.4900
Å
Cell c
7.3712
Å
α angle
108.60
°
β angle
108.94
°
γ angle
93.93
°

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
0.0703
eV/atom
Formation energy
-2.5461
eV/atom
Corrected total energy
-126.4201
eV
Raw total energy
-116.0332
eV

Electronic Structure

Indirect band gap
1.1344
eV
Direct band gap
1.3041
eV
DOS at Fermi level
-0.0040
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB2C2D2E10_27_spg1

Decomposition

Zn2SiO4 LiV3Zn2O8 Li2ZnSiO4 V3O5 SiO2

Computed at

2023-05-07 11:47:32.243075

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: agm005254983).

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 agm005254983
data_agm005254983
_cell_length_a     5.45225
_cell_length_b     5.48996
_cell_length_c     7.37124
_cell_angle_alpha  108.59595
_cell_angle_beta   108.93991
_cell_angle_gamma  93.93291
_cell_volume       194.12063
_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 0.90658 0.13443 0.39357 1.00000
  V1 V 0.48857 0.00916 0.49959 1.00000
  V2 V 0.48798 0.00464 0.99339 1.00000
  Zn1 Zn 0.29576 0.42147 0.76781 1.00000
  Zn2 Zn 0.71491 0.60377 0.25460 1.00000
  Si1 Si 0.82773 0.62938 0.73182 1.00000
  Si2 Si 0.16915 0.40314 0.26495 1.00000
  O1 O 0.64669 0.69493 0.87649 1.00000
  O2 O 0.72535 0.74986 0.54917 1.00000
  O3 O 0.34786 0.32548 0.12145 1.00000
  O4 O 0.26295 0.28731 0.45452 1.00000
  O5 O 0.16556 0.71800 0.34989 1.00000
  O6 O 0.84775 0.27404 0.14965 1.00000
  O7 O 0.81413 0.31077 0.62857 1.00000
  O8 O 0.14818 0.73765 0.86575 1.00000
  O9 O 0.57096 0.92001 0.23318 1.00000
  O10 O 0.42570 0.09728 0.76802 1.00000
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