Navigation

HEAS Data Platform · Materials Science Database

ZnTe2

Alexandria ALEX

Alex-ID: agm005472149 · Space group: Imma (#74)

Basic Information

Formula
ZnTe2
Alex-ID
agm005472149
Elements
2
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
184.67
ų
Cell a
12.0763
Å
Cell b
12.0763
Å
Cell c
12.0763
Å
α angle
161.19
°
β angle
161.01
°
γ angle
26.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnTe2
Zn
2.00 · 33.3%
Te
4.00 · 66.7%

Energy & Stability

Energy above hull
0.3297
eV/atom
Formation energy
0.0197
eV/atom
Corrected total energy
-15.0050
eV
Raw total energy
-15.0049
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0232
eV
DOS at Fermi level
2.2476
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2478_spg74

Decomposition

ZnTe Te

Computed at

2023-03-22 04:42:21.941518

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: agm005472149).

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 agm005472149
data_agm005472149
_cell_length_a     12.07631
_cell_length_b     12.07631
_cell_length_c     12.07631
_cell_angle_alpha  161.19391
_cell_angle_beta   161.01069
_cell_angle_gamma  26.84970
_cell_volume       184.66801
_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 0.90195 0.65195 0.25000 1.00000
  Zn2 Zn 0.09805 0.34805 0.75000 1.00000
  Te1 Te 0.20594 0.95594 0.25000 1.00000
  Te2 Te 0.79406 0.04406 0.75000 1.00000
  Te3 Te 0.41679 0.16679 0.25000 1.00000
  Te4 Te 0.58321 0.83321 0.75000 1.00000
Get direct link