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Zn(WO2)2

Alexandria ALEX

Alex-ID: agm005290804 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Zn(WO2)2
Alex-ID
agm005290804
Elements
3
Sites
28
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
343.11
ų
Cell a
3.2236
Å
Cell b
9.7111
Å
Cell c
10.9603
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(WO2)2
Zn
4.00 · 14.3%
W
8.00 · 28.6%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.4500
eV/atom
Formation energy
-1.3783
eV/atom
Corrected total energy
-226.6605
eV
Raw total energy
-180.6159
eV

Electronic Structure

Indirect band gap
0.0435
eV
Direct band gap
0.1105
eV
DOS at Fermi level
4.7232
Total magnetisation
23.9563
μB

Additional Information

Prototype ID

AB2C4_7_spg62

Decomposition

WO2 W ZnO

Computed at

2023-05-12 01:30:12.630577

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: agm005290804).

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 agm005290804
data_agm005290804
_cell_length_a     3.22361
_cell_length_b     9.71113
_cell_length_c     10.96030
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       343.11087
_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 0.25000 0.74197 0.34728 1.00000
  Zn2 Zn 0.75000 0.25803 0.65272 1.00000
  Zn3 Zn 0.25000 0.24197 0.15272 1.00000
  Zn4 Zn 0.75000 0.75803 0.84728 1.00000
  W1 W 0.75000 0.88855 0.09657 1.00000
  W2 W 0.25000 0.61145 0.59657 1.00000
  W3 W 0.75000 0.38855 0.40343 1.00000
  W4 W 0.25000 0.11145 0.90343 1.00000
  W5 W 0.25000 0.04228 0.37552 1.00000
  W6 W 0.75000 0.95772 0.62448 1.00000
  W7 W 0.25000 0.54228 0.12448 1.00000
  W8 W 0.75000 0.45772 0.87552 1.00000
  O1 O 0.75000 0.39911 0.06792 1.00000
  O2 O 0.25000 0.60089 0.93208 1.00000
  O3 O 0.75000 0.89911 0.43208 1.00000
  O4 O 0.25000 0.10089 0.56792 1.00000
  O5 O 0.75000 0.59356 0.72145 1.00000
  O6 O 0.25000 0.40644 0.27855 1.00000
  O7 O 0.75000 0.09356 0.77855 1.00000
  O8 O 0.25000 0.90644 0.22145 1.00000
  O9 O 0.75000 0.11043 0.04762 1.00000
  O10 O 0.25000 0.88957 0.95238 1.00000
  O11 O 0.75000 0.61043 0.45238 1.00000
  O12 O 0.25000 0.38957 0.54762 1.00000
  O13 O 0.25000 0.31906 0.82641 1.00000
  O14 O 0.75000 0.68094 0.17359 1.00000
  O15 O 0.75000 0.18094 0.32641 1.00000
  O16 O 0.25000 0.81906 0.67359 1.00000
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