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ZnTe2

Alexandria ALEX

Alex-ID: agm005478034 · Space group: Cm (#8)

Basic Information

Formula
ZnTe2
Alex-ID
agm005478034
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
231.50
ų
Cell a
7.3688
Å
Cell b
7.3688
Å
Cell c
7.8975
Å
α angle
76.96
°
β angle
76.96
°
γ angle
33.75
°

Composition

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

Energy & Stability

Energy above hull
0.2432
eV/atom
Formation energy
-0.0669
eV/atom
Corrected total energy
-15.5243
eV
Raw total energy
-15.5243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
1.2990
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2642_spg8

Decomposition

ZnTe Te

Computed at

2023-03-22 03:28:43.474490

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: agm005478034).

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 agm005478034
data_agm005478034
_cell_length_a     7.36875
_cell_length_b     7.36875
_cell_length_c     7.89749
_cell_angle_alpha  76.95605
_cell_angle_beta   76.95605
_cell_angle_gamma  33.74667
_cell_volume       231.49971
_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 0.88199 0.88199 0.40590 1.00000
  Zn2 Zn 0.33443 0.33443 0.14745 1.00000
  Te1 Te 0.95225 0.95225 0.05870 1.00000
  Te2 Te 0.38383 0.38383 0.60448 1.00000
  Te3 Te 0.70558 0.70558 0.31030 1.00000
  Te4 Te 0.57526 0.57526 0.63984 1.00000
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