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ZnTe3

Alexandria ALEX

Alex-ID: agm005489803 · Space group: I4/mmm (#139)

Basic Information

Formula
ZnTe3
Alex-ID
agm005489803
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
321.45
ų
Cell a
19.2176
Å
Cell b
19.2176
Å
Cell c
19.2176
Å
α angle
167.71
°
β angle
167.71
°
γ angle
17.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnTe3
Zn
2.00 · 25.0%
Te
6.00 · 75.0%

Energy & Stability

Energy above hull
0.4004
eV/atom
Formation energy
0.1679
eV/atom
Corrected total energy
-20.0630
eV
Raw total energy
-20.0630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
7.0849
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1309_spg139

Decomposition

ZnTe Te

Computed at

2023-03-20 13:49:55.991841

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: agm005489803).

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 agm005489803
data_agm005489803
_cell_length_a     19.21762
_cell_length_b     19.21762
_cell_length_c     19.21762
_cell_angle_alpha  167.71198
_cell_angle_beta   167.71198
_cell_angle_gamma  17.41151
_cell_volume       321.45425
_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 0.62489 0.62489 0.00000 1.00000
  Zn2 Zn 0.37511 0.37511 0.00000 1.00000
  Te1 Te 0.00000 0.50000 0.50000 1.00000
  Te2 Te 0.50000 0.00000 0.50000 1.00000
  Te3 Te 0.75000 0.25000 0.50000 1.00000
  Te4 Te 0.25000 0.75000 0.50000 1.00000
  Te5 Te 0.87528 0.87528 0.00000 1.00000
  Te6 Te 0.12472 0.12472 0.00000 1.00000
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