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Zn(TeO)2

Alexandria ALEX

Alex-ID: agm003005877 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Zn(TeO)2
Alex-ID
agm003005877
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
214.15
ų
Cell a
7.2727
Å
Cell b
7.2727
Å
Cell c
4.0488
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(TeO)2
Zn
2.00 · 20.0%
Te
4.00 · 40.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.6346
eV/atom
Formation energy
-0.5368
eV/atom
Corrected total energy
-40.3237
eV
Raw total energy
-37.5145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0358
eV
DOS at Fermi level
3.2092
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_124_spg127

Decomposition

Zn2Te3O8 Te ZnO

Computed at

2023-03-26 12:26:50.318258

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: agm003005877).

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 agm003005877
data_agm003005877
_cell_length_a     7.27274
_cell_length_b     7.27274
_cell_length_c     4.04882
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       214.15334
_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 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.34523 0.84523 0.00000 1.00000
  Te2 Te 0.84523 0.65477 0.00000 1.00000
  Te3 Te 0.65477 0.15477 0.00000 1.00000
  Te4 Te 0.15477 0.34523 0.00000 1.00000
  O1 O 0.29959 0.79959 0.50000 1.00000
  O2 O 0.79959 0.70041 0.50000 1.00000
  O3 O 0.70041 0.20041 0.50000 1.00000
  O4 O 0.20041 0.29959 0.50000 1.00000
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