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Zn5Te3

Alexandria ALEX

Alex-ID: agm005489657 · Space group: Cmmm (#65)

Basic Information

Formula
Zn5Te3
Alex-ID
agm005489657
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
190.81
ų
Cell a
7.2359
Å
Cell b
7.2359
Å
Cell c
4.1387
Å
α angle
90.00
°
β angle
90.00
°
γ angle
118.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn5Te3
Zn
5.00 · 62.5%
Te
3.00 · 37.5%

Energy & Stability

Energy above hull
0.3953
eV/atom
Formation energy
0.0465
eV/atom
Corrected total energy
-15.4438
eV
Raw total energy
-15.4438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2229
eV
DOS at Fermi level
3.3803
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_33_spg65

Decomposition

ZnTe Zn

Computed at

2023-03-19 05:06:51.424818

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: agm005489657).

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 agm005489657
data_agm005489657
_cell_length_a     7.23588
_cell_length_b     7.23588
_cell_length_c     4.13866
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  118.29272
_cell_volume       190.80562
_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 0.00000 0.50000 0.00000 1.00000
  Zn3 Zn 0.50000 0.00000 0.00000 1.00000
  Zn4 Zn 0.24645 0.24645 0.50000 1.00000
  Zn5 Zn 0.75355 0.75355 0.50000 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.81138 0.18862 0.50000 1.00000
  Te3 Te 0.18862 0.81138 0.50000 1.00000
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