Navigation

HEAS Data Platform · Materials Science Database

Zn4TeSe3

Alexandria ALEX

Alex-ID: agm080409711 · Space group: P-43m (#215)

Basic Information

Formula
Zn4TeSe3
Alex-ID
agm080409711
Elements
3
Sites
8
Space group
P-43m (#215)
Crystal system
cubic
Volume
200.18
ų
Cell a
5.8498
Å
Cell b
5.8498
Å
Cell c
5.8498
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn4TeSe3
Zn
4.00 · 50.0%
Te
1.00 · 12.5%
Se
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0169
eV/atom
Formation energy
-0.6298
eV/atom
Corrected total energy
-23.7652
eV
Raw total energy
-23.7652
eV

Electronic Structure

Indirect band gap
0.9715
eV
Direct band gap
0.9715
eV
DOS at Fermi level
-0.0066
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1222_spg160

Decomposition

ZnTe ZnSe

Computed at

2025-03-01 00:50:18

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: agm080409711).

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 agm080409711
data_agm080409711
_cell_length_a     5.84977
_cell_length_b     5.84977
_cell_length_c     5.84977
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       200.17831
_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 0.75872 0.75872 0.75872 1.00000
  Zn2 Zn 0.24128 0.24128 0.75872 1.00000
  Zn3 Zn 0.24128 0.75872 0.24128 1.00000
  Zn4 Zn 0.75872 0.24128 0.24128 1.00000
  Te1 Te 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.50000 0.00000 0.00000 1.00000
  Se2 Se 0.00000 0.50000 0.00000 1.00000
  Se3 Se 0.00000 0.00000 0.50000 1.00000
Get direct link