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Li2Zn2WO6

Alexandria ALEX

Alex-ID: agm004579679 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Li2Zn2WO6
Alex-ID
agm004579679
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
121.20
ų
Cell a
5.2321
Å
Cell b
5.2321
Å
Cell c
5.3770
Å
α angle
102.01
°
β angle
102.01
°
γ angle
116.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Zn2WO6
Li
2.00 · 18.2%
Zn
2.00 · 18.2%
W
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1343
eV/atom
Formation energy
-2.0052
eV/atom
Corrected total energy
-71.1440
eV
Raw total energy
-62.5792
eV

Electronic Structure

Indirect band gap
2.3290
eV
Direct band gap
2.4860
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Li2WO4 ZnO

Computed at

2022-06-24 02:42:02.950025

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: agm004579679).

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 agm004579679
data_agm004579679
_cell_length_a     5.23210
_cell_length_b     5.23210
_cell_length_c     5.37701
_cell_angle_alpha  102.01445
_cell_angle_beta   102.01445
_cell_angle_gamma  116.34176
_cell_volume       121.20072
_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 0.81433 0.18567 0.00000 1.00000
  Li2 Li 0.18567 0.81433 0.00000 1.00000
  Zn1 Zn 0.33807 0.66193 0.50000 1.00000
  Zn2 Zn 0.66193 0.33807 0.50000 1.00000
  W1 W 0.00000 0.00000 0.50000 1.00000
  O1 O 0.77579 0.77579 0.70894 1.00000
  O2 O 0.05984 0.37980 0.73280 1.00000
  O3 O 0.22421 0.22421 0.29106 1.00000
  O4 O 0.37980 0.05984 0.73280 1.00000
  O5 O 0.94016 0.62020 0.26720 1.00000
  O6 O 0.62020 0.94016 0.26720 1.00000
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