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HEAS Data Platform · Materials Science Database

Zn2TeWO6

Alexandria ALEX

Alex-ID: agm005506355 · Space group: P1 (#1)

Basic Information

Formula
Zn2TeWO6
Alex-ID
agm005506355
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
155.30
ų
Cell a
5.3260
Å
Cell b
6.2421
Å
Cell c
7.4202
Å
α angle
130.08
°
β angle
63.01
°
γ angle
123.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2TeWO6
Zn
2.00 · 20.0%
Te
1.00 · 10.0%
W
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1490
eV/atom
Formation energy
-1.6617
eV/atom
Corrected total energy
-65.0171
eV
Raw total energy
-56.4524
eV

Electronic Structure

Indirect band gap
1.9372
eV
Direct band gap
2.0171
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2083_spg1

Decomposition

ZnWO4 Zn2Te3O8 ZnO Te

Computed at

2023-03-20 14:26:01.424325

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: agm005506355).

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 agm005506355
data_agm005506355
_cell_length_a     5.32601
_cell_length_b     6.24211
_cell_length_c     7.42022
_cell_angle_alpha  130.07971
_cell_angle_beta   63.00961
_cell_angle_gamma  123.64332
_cell_volume       155.30048
_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 0.25694 0.59402 0.96153 1.00000
  Zn2 Zn 0.72825 0.44713 0.37994 1.00000
  Te1 Te 0.72715 0.95400 0.51055 1.00000
  W1 W 0.95760 0.95977 0.93233 1.00000
  O1 O 0.58626 0.00946 0.15904 1.00000
  O2 O 0.31413 0.90495 0.69255 1.00000
  O3 O 0.01525 0.81854 0.05981 1.00000
  O4 O 0.14127 0.39472 0.13814 1.00000
  O5 O 0.66753 0.59219 0.72039 1.00000
  O6 O 0.94695 0.14885 0.76244 1.00000
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