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ZnTe2

Alexandria ALEX

Alex-ID: agm005430170 · Space group: C2/m (#12)

Basic Information

Formula
ZnTe2
Alex-ID
agm005430170
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
197.52
ų
Cell a
6.9034
Å
Cell b
6.9034
Å
Cell c
7.9535
Å
α angle
67.54
°
β angle
67.54
°
γ angle
34.66
°

Composition

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

Energy & Stability

Energy above hull
0.2866
eV/atom
Formation energy
-0.0234
eV/atom
Corrected total energy
-15.2636
eV
Raw total energy
-15.2636
eV

Electronic Structure

Indirect band gap
0.2617
eV
Direct band gap
0.5112
eV
DOS at Fermi level
0.1849
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2647_spg12

Decomposition

ZnTe Te

Computed at

2023-03-22 03:23:54.880907

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: agm005430170).

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 agm005430170
data_agm005430170
_cell_length_a     6.90337
_cell_length_b     6.90337
_cell_length_c     7.95351
_cell_angle_alpha  67.53532
_cell_angle_beta   67.53532
_cell_angle_gamma  34.65596
_cell_volume       197.51745
_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 0.81207 0.81207 0.04613 1.00000
  Zn2 Zn 0.18793 0.18793 0.95387 1.00000
  Te1 Te 0.41189 0.41189 0.83031 1.00000
  Te2 Te 0.20809 0.20809 0.41729 1.00000
  Te3 Te 0.79191 0.79191 0.58271 1.00000
  Te4 Te 0.58811 0.58811 0.16969 1.00000
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