Navigation

HEAS Data Platform · Materials Science Database

ZnTeI

Alexandria ALEX

Alex-ID: agm002033366 · Space group: P1 (#1)

Basic Information

Formula
ZnTeI
Alex-ID
agm002033366
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
231.66
ų
Cell a
4.3743
Å
Cell b
6.4588
Å
Cell c
8.5911
Å
α angle
101.35
°
β angle
96.26
°
γ angle
100.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnTeI
I
2.00 · 33.3%
Zn
2.00 · 33.3%
Te
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1049
eV/atom
Formation energy
-0.3473
eV/atom
Corrected total energy
-14.0239
eV
Raw total energy
-14.0239
eV

Electronic Structure

Indirect band gap
1.5590
eV
Direct band gap
1.6469
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7258_spg1

Decomposition

ZnTe Te ZnI2

Computed at

2021-11-19 15:29:23

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: agm002033366).

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 agm002033366
data_agm002033366
_cell_length_a     4.37426
_cell_length_b     6.45876
_cell_length_c     8.59109
_cell_angle_alpha  101.35102
_cell_angle_beta   96.25674
_cell_angle_gamma  100.11827
_cell_volume       231.66346
_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
  I1 I 0.29198 0.79639 0.77411 1.00000
  I2 I 0.98903 0.33471 0.05198 1.00000
  Zn1 Zn 0.99381 0.07741 0.25345 1.00000
  Zn2 Zn 0.86681 0.04957 0.76498 1.00000
  Te1 Te 0.78618 0.25088 0.53155 1.00000
  Te2 Te 0.44218 0.87510 0.31153 1.00000
Get direct link