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Zn8Te

Alexandria ALEX

Alex-ID: agm005501432 · Space group: I4/mmm (#139)

Basic Information

Formula
Zn8Te
Alex-ID
agm005501432
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
156.78
ų
Cell a
6.5444
Å
Cell b
6.5444
Å
Cell c
6.5444
Å
α angle
95.49
°
β angle
95.49
°
γ angle
143.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn8Te
Zn
8.00 · 88.9%
Te
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2222
eV/atom
Formation energy
0.1189
eV/atom
Corrected total energy
-12.2974
eV
Raw total energy
-12.2974
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0348
eV
DOS at Fermi level
3.8267
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_0_spg139

Decomposition

ZnTe Zn

Computed at

2023-03-19 16:06:21.195558

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: agm005501432).

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 agm005501432
data_agm005501432
_cell_length_a     6.54438
_cell_length_b     6.54438
_cell_length_c     6.54438
_cell_angle_alpha  95.48812
_cell_angle_beta   95.48812
_cell_angle_gamma  143.97118
_cell_volume       156.78142
_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 0.31711 0.68289 0.00000 1.00000
  Zn2 Zn 0.68289 0.31711 0.00000 1.00000
  Zn3 Zn 0.00000 0.34662 0.34662 1.00000
  Zn4 Zn 0.68289 0.68289 0.36577 1.00000
  Zn5 Zn 0.34662 0.00000 0.34662 1.00000
  Zn6 Zn 0.31711 0.31711 0.63423 1.00000
  Zn7 Zn 0.00000 0.65338 0.65338 1.00000
  Zn8 Zn 0.65338 0.00000 0.65338 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
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