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ZnTeO4

Alexandria ALEX

Alex-ID: agm005758078 · Space group: C2/c (#15)

Basic Information

Formula
ZnTeO4
Alex-ID
agm005758078
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
167.84
ų
Cell a
5.0866
Å
Cell b
6.1492
Å
Cell c
6.6746
Å
α angle
107.24
°
β angle
100.51
°
γ angle
115.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnTeO4
Zn
2.00 · 16.7%
Te
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0508
eV/atom
Formation energy
-1.5050
eV/atom
Corrected total energy
-66.5660
eV
Raw total energy
-60.9477
eV

Electronic Structure

Indirect band gap
1.3302
eV
Direct band gap
1.3809
eV
DOS at Fermi level
-0.0020
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_939_spg15

Decomposition

ZnTeO4

Computed at

2023-07-31 00:05:16.930049

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: agm005758078).

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 agm005758078
data_agm005758078
_cell_length_a     5.08661
_cell_length_b     6.14919
_cell_length_c     6.67462
_cell_angle_alpha  107.23615
_cell_angle_beta   100.50872
_cell_angle_gamma  115.54767
_cell_volume       167.84273
_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 0.49608 0.74608 0.49216 1.00000
  Zn2 Zn 0.50392 0.25392 0.50784 1.00000
  Te1 Te 0.82153 0.57153 0.14305 1.00000
  Te2 Te 0.17847 0.42847 0.85695 1.00000
  O1 O 0.98548 0.64612 0.89839 1.00000
  O2 O 0.41291 0.25227 0.89839 1.00000
  O3 O 0.66814 0.50598 0.37269 1.00000
  O4 O 0.33186 0.49402 0.62731 1.00000
  O5 O 0.79545 0.13329 0.62731 1.00000
  O6 O 0.58709 0.74773 0.10161 1.00000
  O7 O 0.20455 0.86671 0.37269 1.00000
  O8 O 0.01452 0.35388 0.10161 1.00000
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