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ZnTe2

Alexandria ALEX

Alex-ID: agm005504101 · Space group: P-62m (#189)

Basic Information

Formula
ZnTe2
Alex-ID
agm005504101
Elements
2
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
258.82
ų
Cell a
7.6979
Å
Cell b
7.6979
Å
Cell c
5.0434
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnTe2
Zn
3.00 · 33.3%
Te
6.00 · 66.7%

Energy & Stability

Energy above hull
0.4205
eV/atom
Formation energy
0.1105
eV/atom
Corrected total energy
-21.6900
eV
Raw total energy
-21.6900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0427
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_6_spg189

Decomposition

ZnTe Te

Computed at

2023-03-19 16:07:26.717880

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: agm005504101).

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 agm005504101
data_agm005504101
_cell_length_a     7.69787
_cell_length_b     7.69787
_cell_length_c     5.04340
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       258.81848
_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 0.33333 0.66667 0.00000 1.00000
  Zn2 Zn 0.66667 0.33333 0.00000 1.00000
  Zn3 Zn 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.30749 0.00000 0.00000 1.00000
  Te2 Te 0.00000 0.30749 0.00000 1.00000
  Te3 Te 0.69251 0.69251 0.00000 1.00000
  Te4 Te 0.66312 0.00000 0.50000 1.00000
  Te5 Te 0.00000 0.66312 0.50000 1.00000
  Te6 Te 0.33688 0.33688 0.50000 1.00000
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