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ZnTe3

Alexandria ALEX

Alex-ID: agm005490261 · Space group: Cmcm (#63)

Basic Information

Formula
ZnTe3
Alex-ID
agm005490261
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
256.82
ų
Cell a
8.0792
Å
Cell b
8.0792
Å
Cell c
4.4281
Å
α angle
90.00
°
β angle
90.00
°
γ angle
117.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnTe3
Zn
2.00 · 25.0%
Te
6.00 · 75.0%

Energy & Stability

Energy above hull
0.3695
eV/atom
Formation energy
0.1370
eV/atom
Corrected total energy
-20.3104
eV
Raw total energy
-20.3104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
2.8483
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1017_spg63

Decomposition

ZnTe Te

Computed at

2023-03-19 05:11:00.587045

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: agm005490261).

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 agm005490261
data_agm005490261
_cell_length_a     8.07921
_cell_length_b     8.07921
_cell_length_c     4.42810
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  117.31225
_cell_volume       256.81589
_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 0.55094 0.44906 0.25000 1.00000
  Zn2 Zn 0.44906 0.55094 0.75000 1.00000
  Te1 Te 0.07170 0.92830 0.75000 1.00000
  Te2 Te 0.92830 0.07170 0.25000 1.00000
  Te3 Te 0.05444 0.41198 0.75000 1.00000
  Te4 Te 0.94556 0.58802 0.25000 1.00000
  Te5 Te 0.58802 0.94556 0.75000 1.00000
  Te6 Te 0.41198 0.05444 0.25000 1.00000
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