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ZnTe

Alexandria ALEX

Alex-ID: agm005489197 · Space group: P6_3/mmc (#194)

Basic Information

Formula
ZnTe
Alex-ID
agm005489197
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
207.39
ų
Cell a
5.4093
Å
Cell b
5.4093
Å
Cell c
8.1845
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnTe
Zn
4.00 · 50.0%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.7574
eV/atom
Formation energy
0.2924
eV/atom
Corrected total energy
-15.3407
eV
Raw total energy
-15.3407
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2454
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1548_spg194

Decomposition

ZnTe

Computed at

2023-03-19 05:10:18.102447

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: agm005489197).

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 agm005489197
data_agm005489197
_cell_length_a     5.40926
_cell_length_b     5.40926
_cell_length_c     8.18448
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       207.39488
_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 0.09408 1.00000
  Zn2 Zn 0.66667 0.33333 0.59408 1.00000
  Zn3 Zn 0.66667 0.33333 0.90592 1.00000
  Zn4 Zn 0.33333 0.66667 0.40592 1.00000
  Te1 Te 0.00000 0.00000 0.25000 1.00000
  Te2 Te 0.00000 0.00000 0.75000 1.00000
  Te3 Te 0.33333 0.66667 0.75000 1.00000
  Te4 Te 0.66667 0.33333 0.25000 1.00000
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