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Zn3Te4

Alexandria ALEX

Alex-ID: agm005486679 · Space group: I4/mmm (#139)

Basic Information

Formula
Zn3Te4
Alex-ID
agm005486679
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
183.60
ų
Cell a
12.4888
Å
Cell b
12.4888
Å
Cell c
12.4888
Å
α angle
162.12
°
β angle
162.12
°
γ angle
25.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3Te4
Zn
3.00 · 42.9%
Te
4.00 · 57.1%

Energy & Stability

Energy above hull
0.3808
eV/atom
Formation energy
-0.0178
eV/atom
Corrected total energy
-16.5259
eV
Raw total energy
-16.5259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0445
eV
DOS at Fermi level
2.5673
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_16_spg71

Decomposition

ZnTe Te

Computed at

2023-03-18 03:15:33.743577

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: agm005486679).

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 agm005486679
data_agm005486679
_cell_length_a     12.48879
_cell_length_b     12.48879
_cell_length_c     12.48879
_cell_angle_alpha  162.11790
_cell_angle_beta   162.11790
_cell_angle_gamma  25.39392
_cell_volume       183.59988
_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
  Zn2 Zn 0.29207 0.29207 0.00000 1.00000
  Zn3 Zn 0.70793 0.70793 0.00000 1.00000
  Te1 Te 0.17853 0.17853 0.00000 1.00000
  Te2 Te 0.82147 0.82147 0.00000 1.00000
  Te3 Te 0.44217 0.44217 0.00000 1.00000
  Te4 Te 0.55783 0.55783 0.00000 1.00000
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