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K3(ZnTe2)2

Alexandria ALEX

Alex-ID: agm005658661 · Space group: C2/m (#12)

Basic Information

Formula
K3(ZnTe2)2
Alex-ID
agm005658661
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
318.69
ų
Cell a
4.6226
Å
Cell b
8.2774
Å
Cell c
9.4319
Å
α angle
113.58
°
β angle
104.22
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3(ZnTe2)2
K
3.00 · 33.3%
Zn
2.00 · 22.2%
Te
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0808
eV/atom
Formation energy
-0.7045
eV/atom
Corrected total energy
-24.7698
eV
Raw total energy
-24.7698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0702
eV
DOS at Fermi level
3.9427
Total magnetisation
0.5517
μB

Additional Information

Prototype ID

A2B3C4_39_spg12

Decomposition

K2Te3 K2ZnTe2 ZnTe

Computed at

2023-06-30 19:55:44.788331

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: agm005658661).

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 agm005658661
data_agm005658661
_cell_length_a     4.62265
_cell_length_b     8.27740
_cell_length_c     9.43191
_cell_angle_alpha  113.57745
_cell_angle_beta   104.21662
_cell_angle_gamma  89.97939
_cell_volume       318.68888
_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
  K1 K 0.13086 0.55551 0.26123 1.00000
  K2 K 0.86914 0.44449 0.73877 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.67021 0.95917 0.34189 1.00000
  Zn2 Zn 0.32979 0.04083 0.65811 1.00000
  Te1 Te 0.52087 0.71589 0.04167 1.00000
  Te2 Te 0.21116 0.16839 0.42323 1.00000
  Te3 Te 0.47913 0.28411 0.95833 1.00000
  Te4 Te 0.78884 0.83161 0.57677 1.00000
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