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ZnWO2

Alexandria ALEX

Alex-ID: agm005250087 · Space group: P-1 (#2)

Basic Information

Formula
ZnWO2
Alex-ID
agm005250087
Elements
3
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
234.96
ų
Cell a
3.2669
Å
Cell b
8.1388
Å
Cell c
9.6940
Å
α angle
65.74
°
β angle
89.81
°
γ angle
90.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnWO2
Zn
4.00 · 25.0%
W
4.00 · 25.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.4418
eV/atom
Formation energy
-1.2189
eV/atom
Corrected total energy
-116.0940
eV
Raw total energy
-93.0717
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1193
eV
DOS at Fermi level
3.6416
Total magnetisation
10.0818
μB

Additional Information

Prototype ID

ABC2_7073_spg2

Decomposition

WO2 W ZnO

Computed at

2023-05-07 09:31:17.490432

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: agm005250087).

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 agm005250087
data_agm005250087
_cell_length_a     3.26692
_cell_length_b     8.13878
_cell_length_c     9.69395
_cell_angle_alpha  65.74430
_cell_angle_beta   89.81186
_cell_angle_gamma  90.85595
_cell_volume       234.95724
_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 0.76566 0.08806 0.65085 1.00000
  Zn2 Zn 0.23434 0.91194 0.34915 1.00000
  Zn3 Zn 0.74552 0.17851 0.29134 1.00000
  Zn4 Zn 0.25448 0.82149 0.70866 1.00000
  W1 W 0.74767 0.55371 0.62836 1.00000
  W2 W 0.25845 0.19372 0.96299 1.00000
  W3 W 0.74155 0.80628 0.03701 1.00000
  W4 W 0.25233 0.44629 0.37164 1.00000
  O1 O 0.75915 0.57437 0.22377 1.00000
  O2 O 0.26347 0.74396 0.93681 1.00000
  O3 O 0.73653 0.25604 0.06319 1.00000
  O4 O 0.24085 0.42563 0.77623 1.00000
  O5 O 0.25414 0.64771 0.46360 1.00000
  O6 O 0.76223 0.08269 0.87822 1.00000
  O7 O 0.74586 0.35229 0.53640 1.00000
  O8 O 0.23777 0.91731 0.12178 1.00000
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