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Zn5Te

Alexandria ALEX

Alex-ID: agm005477667 · Space group: P4/mmm (#123)

Basic Information

Formula
Zn5Te
Alex-ID
agm005477667
Elements
2
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
112.95
ų
Cell a
2.9791
Å
Cell b
2.9791
Å
Cell c
12.7267
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn5Te
Zn
5.00 · 83.3%
Te
1.00 · 16.7%

Energy & Stability

Energy above hull
0.3177
eV/atom
Formation energy
0.1627
eV/atom
Corrected total energy
-8.5566
eV
Raw total energy
-8.5566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2393
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_294_spg123

Decomposition

ZnTe Zn

Computed at

2023-03-22 02:38:49.680257

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: agm005477667).

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 agm005477667
data_agm005477667
_cell_length_a     2.97908
_cell_length_b     2.97908
_cell_length_c     12.72669
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       112.94821
_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 0.77906 1.00000
  Zn2 Zn 0.00000 0.00000 0.22094 1.00000
  Zn3 Zn 0.50000 0.50000 0.64031 1.00000
  Zn4 Zn 0.50000 0.50000 0.35969 1.00000
  Zn5 Zn 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
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