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Zn2W3O8

Alexandria ALEX

Alex-ID: agm005238161 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
Zn2W3O8
Alex-ID
agm005238161
Elements
3
Sites
26
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
331.52
ų
Cell a
6.3560
Å
Cell b
6.3560
Å
Cell c
9.4755
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2W3O8
Zn
4.00 · 15.4%
W
6.00 · 23.1%
O
16.00 · 61.5%

Energy & Stability

Energy above hull
0.1365
eV/atom
Formation energy
-1.8323
eV/atom
Corrected total energy
-209.8032
eV
Raw total energy
-172.4605
eV

Electronic Structure

Indirect band gap
1.7485
eV
Direct band gap
2.3612
eV
DOS at Fermi level
0.0000
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

A2B3C8_645_spg186

Decomposition

WO2 ZnO

Computed at

2023-05-10 20:50:06.622359

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: agm005238161).

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 agm005238161
data_agm005238161
_cell_length_a     6.35604
_cell_length_b     6.35604
_cell_length_c     9.47551
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       331.51716
_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 0.66667 0.33333 0.04068 1.00000
  Zn2 Zn 0.33333 0.66667 0.54068 1.00000
  Zn3 Zn 0.66667 0.33333 0.41540 1.00000
  Zn4 Zn 0.33333 0.66667 0.91540 1.00000
  W1 W 0.67135 0.83567 0.24314 1.00000
  W2 W 0.83567 0.16433 0.74314 1.00000
  W3 W 0.16433 0.32865 0.24314 1.00000
  W4 W 0.83567 0.67135 0.74314 1.00000
  W5 W 0.32865 0.16433 0.74314 1.00000
  W6 W 0.16433 0.83567 0.24314 1.00000
  O1 O 0.83471 0.16529 0.14302 1.00000
  O2 O 0.66942 0.83471 0.64302 1.00000
  O3 O 0.16529 0.33058 0.64302 1.00000
  O4 O 0.83471 0.66942 0.14302 1.00000
  O5 O 0.33058 0.16529 0.14302 1.00000
  O6 O 0.16529 0.83471 0.64302 1.00000
  O7 O 0.51695 0.48305 0.86613 1.00000
  O8 O 0.03389 0.51695 0.36613 1.00000
  O9 O 0.48305 0.96611 0.36613 1.00000
  O10 O 0.51695 0.03389 0.86613 1.00000
  O11 O 0.00000 0.00000 0.35440 1.00000
  O12 O 0.00000 0.00000 0.85440 1.00000
  O13 O 0.33333 0.66667 0.12617 1.00000
  O14 O 0.96611 0.48305 0.86613 1.00000
  O15 O 0.48305 0.51695 0.36613 1.00000
  O16 O 0.66667 0.33333 0.62617 1.00000
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