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ZnTeI

Alexandria ALEX

Alex-ID: agm002033362 · Space group: P1 (#1)

Basic Information

Formula
ZnTeI
Alex-ID
agm002033362
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
284.45
ų
Cell a
6.6174
Å
Cell b
6.9995
Å
Cell c
7.1685
Å
α angle
117.28
°
β angle
103.40
°
γ angle
90.60
°

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
0.1941
eV/atom
Formation energy
-0.2581
eV/atom
Corrected total energy
-13.4887
eV
Raw total energy
-13.4887
eV

Electronic Structure

Indirect band gap
1.1889
eV
Direct band gap
1.2419
eV
DOS at Fermi level
-0.0019
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7257_spg1

Decomposition

ZnTe Te ZnI2

Computed at

2021-11-19 15:38:22

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: agm002033362).

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 agm002033362
data_agm002033362
_cell_length_a     6.61742
_cell_length_b     6.99946
_cell_length_c     7.16850
_cell_angle_alpha  117.27937
_cell_angle_beta   103.39627
_cell_angle_gamma  90.60053
_cell_volume       284.45025
_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 0.43678 0.30665 0.34051 1.00000
  I2 I 0.96957 0.32447 0.84587 1.00000
  Zn1 Zn 0.47487 0.69683 0.35955 1.00000
  Zn2 Zn 0.50354 0.33777 0.73444 1.00000
  Te1 Te 0.33077 0.66206 0.97395 1.00000
  Te2 Te 0.59687 0.98984 0.75978 1.00000
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