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Zn4Te5

Alexandria ALEX

Alex-ID: agm005503072 · Space group: I4/mmm (#139)

Basic Information

Formula
Zn4Te5
Alex-ID
agm005503072
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
225.95
ų
Cell a
7.9820
Å
Cell b
7.9820
Å
Cell c
7.9820
Å
α angle
93.17
°
β angle
93.17
°
γ angle
152.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn4Te5
Zn
4.00 · 44.4%
Te
5.00 · 55.6%

Energy & Stability

Energy above hull
0.6643
eV/atom
Formation energy
0.2510
eV/atom
Corrected total energy
-18.5623
eV
Raw total energy
-18.5623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8469
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

ZnTe Te

Computed at

2023-03-20 08:55:07.946760

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: agm005503072).

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 agm005503072
data_agm005503072
_cell_length_a     7.98203
_cell_length_b     7.98203
_cell_length_c     7.98203
_cell_angle_alpha  93.16971
_cell_angle_beta   93.16971
_cell_angle_gamma  152.79952
_cell_volume       225.94621
_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 0.64064 0.00000 0.64064 1.00000
  Zn2 Zn 0.35936 0.00000 0.35936 1.00000
  Zn3 Zn 0.00000 0.35936 0.35936 1.00000
  Zn4 Zn 0.00000 0.64064 0.64064 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.67507 0.32493 0.00000 1.00000
  Te3 Te 0.32493 0.67507 0.00000 1.00000
  Te4 Te 0.32493 0.32493 0.64987 1.00000
  Te5 Te 0.67507 0.67507 0.35013 1.00000
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