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Zn3Te2

Alexandria ALEX

Alex-ID: agm005506046 · Space group: Fdd2 (#43)

Basic Information

Formula
Zn3Te2
Alex-ID
agm005506046
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
307.74
ų
Cell a
10.3737
Å
Cell b
8.7514
Å
Cell c
6.9691
Å
α angle
81.73
°
β angle
56.60
°
γ angle
41.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3Te2
Zn
6.00 · 60.0%
Te
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2845
eV/atom
Formation energy
-0.0875
eV/atom
Corrected total energy
-21.1110
eV
Raw total energy
-21.1110
eV

Electronic Structure

Indirect band gap
0.4852
eV
Direct band gap
0.8671
eV
DOS at Fermi level
-0.0523
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_525_spg43

Decomposition

ZnTe Zn

Computed at

2023-03-20 13:34:54.663284

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: agm005506046).

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 agm005506046
data_agm005506046
_cell_length_a     10.37372
_cell_length_b     8.75138
_cell_length_c     6.96914
_cell_angle_alpha  81.72653
_cell_angle_beta   56.59937
_cell_angle_gamma  41.66886
_cell_volume       307.74471
_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 0.57440 0.27712 0.44953 1.00000
  Zn2 Zn 0.69895 0.44953 0.27712 1.00000
  Zn3 Zn 0.97287 0.67561 0.55105 1.00000
  Zn4 Zn 0.80047 0.55105 0.67561 1.00000
  Zn5 Zn 0.02532 0.97468 0.97468 1.00000
  Zn6 Zn 0.27532 0.22468 0.22468 1.00000
  Te1 Te 0.53398 0.53791 0.76076 1.00000
  Te2 Te 0.16735 0.76076 0.53791 1.00000
  Te3 Te 0.71209 0.71602 0.08265 1.00000
  Te4 Te 0.48924 0.08265 0.71602 1.00000
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