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ZnTe4

Alexandria ALEX

Alex-ID: agm005528005 · Space group: I-43m (#217)

Alexandria Database API

Basic Information

Formula
ZnTe4
Alex-ID
agm005528005
Elements
2
Sites
20
Space group
I-43m (#217)
Crystal system
cubic
Volume
574.86
ų
Cell a
9.0725
Å
Cell b
9.0725
Å
Cell c
9.0725
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnTe4
Zn
4.00 · 20.0%
Te
16.00 · 80.0%

Energy & Stability

Energy above hull
0.3715
eV/atom
Formation energy
0.1855
eV/atom
Corrected total energy
-51.6691
eV
Raw total energy
-51.6691
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.6186
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_44_spg217

Decomposition

ZnTe Te

Computed at

2023-10-31 07:34:53

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: agm005528005).

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 agm005528005
data_agm005528005
_cell_length_a     9.07252
_cell_length_b     9.07252
_cell_length_c     9.07252
_cell_angle_alpha  109.47118
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       574.85980
_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 0.30010 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.30010 0.00000 1.00000
  Zn3 Zn 0.00000 0.00000 0.30010 1.00000
  Zn4 Zn 0.69990 0.69990 0.69990 1.00000
  Te1 Te 0.59559 0.00000 0.00000 1.00000
  Te2 Te 0.00000 0.59559 0.00000 1.00000
  Te3 Te 0.00000 0.00000 0.59559 1.00000
  Te4 Te 0.40441 0.40441 0.40441 1.00000
  Te5 Te 1.00000 0.30545 0.30545 1.00000
  Te6 Te 0.00000 0.69455 0.69455 1.00000
  Te7 Te 0.69455 0.00000 0.69455 1.00000
  Te8 Te 0.30545 1.00000 0.30545 1.00000
  Te9 Te 0.69455 0.69455 0.00000 1.00000
  Te10 Te 0.30545 0.30545 1.00000 1.00000
  Te11 Te 0.50000 0.25042 0.75042 1.00000
  Te12 Te 0.50000 0.74958 0.24958 1.00000
  Te13 Te 0.24958 0.50000 0.74958 1.00000
  Te14 Te 0.75042 0.50000 0.25042 1.00000
  Te15 Te 0.74958 0.24958 0.50000 1.00000
  Te16 Te 0.25042 0.75042 0.50000 1.00000
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