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ZnTe8

Alexandria ALEX

Alex-ID: agm005504630 · Space group: I4/mmm (#139)

Basic Information

Formula
ZnTe8
Alex-ID
agm005504630
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
330.42
ų
Cell a
7.5507
Å
Cell b
7.5507
Å
Cell c
7.5507
Å
α angle
107.72
°
β angle
107.72
°
γ angle
113.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnTe8
Zn
1.00 · 11.1%
Te
8.00 · 88.9%

Energy & Stability

Energy above hull
0.2679
eV/atom
Formation energy
0.1645
eV/atom
Corrected total energy
-24.9310
eV
Raw total energy
-24.9310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0232
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_6_spg139

Decomposition

ZnTe Te

Computed at

2023-03-19 16:08:06.172044

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: agm005504630).

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 agm005504630
data_agm005504630
_cell_length_a     7.55070
_cell_length_b     7.55070
_cell_length_c     7.55070
_cell_angle_alpha  107.71545
_cell_angle_beta   107.71545
_cell_angle_gamma  113.04290
_cell_volume       330.41811
_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 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.33155 0.33155 0.66310 1.00000
  Te2 Te 0.66845 0.66845 0.33690 1.00000
  Te3 Te 0.69211 0.00000 0.69211 1.00000
  Te4 Te 0.33155 0.66845 0.00000 1.00000
  Te5 Te 0.00000 0.30789 0.30789 1.00000
  Te6 Te 0.66845 0.33155 0.00000 1.00000
  Te7 Te 0.30789 0.00000 0.30789 1.00000
  Te8 Te 0.00000 0.69211 0.69211 1.00000
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