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Zn(WO2)2

Alexandria ALEX

Alex-ID: agm005226691 · Space group: Cmcm (#63)

Basic Information

Formula
Zn(WO2)2
Alex-ID
agm005226691
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
172.19
ų
Cell a
5.4713
Å
Cell b
5.4713
Å
Cell c
10.3668
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(WO2)2
Zn
2.00 · 14.3%
W
4.00 · 28.6%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.4517
eV/atom
Formation energy
-1.3765
eV/atom
Corrected total energy
-113.3052
eV
Raw total energy
-90.2829
eV

Electronic Structure

Indirect band gap
0.0983
eV
Direct band gap
0.1631
eV
DOS at Fermi level
0.3706
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

AB2C4_20_spg63

Decomposition

WO2 W ZnO

Computed at

2023-05-06 19:29:02.305614

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: agm005226691).

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 agm005226691
data_agm005226691
_cell_length_a     5.47127
_cell_length_b     5.47127
_cell_length_c     10.36679
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.29799
_cell_volume       172.19274
_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
  Zn1 Zn 0.60724 0.39276 0.25000 1.00000
  Zn2 Zn 0.39276 0.60724 0.75000 1.00000
  W1 W 0.13124 0.86876 0.57313 1.00000
  W2 W 0.86876 0.13124 0.42687 1.00000
  W3 W 0.13124 0.86876 0.92687 1.00000
  W4 W 0.86876 0.13124 0.07313 1.00000
  O1 O 0.76740 0.23260 0.88782 1.00000
  O2 O 0.23260 0.76740 0.11218 1.00000
  O3 O 0.23260 0.76740 0.38782 1.00000
  O4 O 0.76740 0.23260 0.61218 1.00000
  O5 O 0.01675 0.98325 0.75000 1.00000
  O6 O 0.98325 0.01675 0.25000 1.00000
  O7 O 0.50000 0.50000 0.50000 1.00000
  O8 O 0.50000 0.50000 0.00000 1.00000
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