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K2ZnSiTe4

Alexandria ALEX

Alex-ID: agm017756734 · Space group: Fddd (#70)

Basic Information

Formula
K2ZnSiTe4
Alex-ID
agm017756734
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
590.86
ų
Cell a
8.1477
Å
Cell b
8.1477
Å
Cell c
12.3554
Å
α angle
83.68
°
β angle
96.32
°
γ angle
48.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2ZnSiTe4
K
4.00 · 25.0%
Zn
2.00 · 12.5%
Si
2.00 · 12.5%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-0.6083
eV/atom
Corrected total energy
-52.6777
eV
Raw total energy
-52.6777
eV

Electronic Structure

Indirect band gap
1.3076
eV
Direct band gap
1.3076
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_114_spg70

Decomposition

K2Te5 K2Si2Te5 ZnTe K3SiTe3

Computed at

2025-01-03 12:40:17

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: agm017756734).

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 agm017756734
data_agm017756734
_cell_length_a     8.14774
_cell_length_b     8.14774
_cell_length_c     12.35537
_cell_angle_alpha  83.68368
_cell_angle_beta   96.31632
_cell_angle_gamma  48.40042
_cell_volume       590.85951
_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 0.06140 0.68740 0.62289 1.00000
  K2 K 0.68740 0.06140 0.87711 1.00000
  K3 K 0.93860 0.31260 0.37711 1.00000
  K4 K 0.31260 0.93860 0.12289 1.00000
  Zn1 Zn 0.62401 0.62401 0.75000 1.00000
  Zn2 Zn 0.37599 0.37599 0.25000 1.00000
  Si1 Si 0.12392 0.12392 0.75000 1.00000
  Si2 Si 0.87608 0.87608 0.25000 1.00000
  Te1 Te 0.68255 0.26267 0.12958 1.00000
  Te2 Te 0.60905 0.94949 0.37026 1.00000
  Te3 Te 0.26267 0.68255 0.37042 1.00000
  Te4 Te 0.94949 0.60905 0.12974 1.00000
  Te5 Te 0.31745 0.73733 0.87042 1.00000
  Te6 Te 0.39095 0.05051 0.62974 1.00000
  Te7 Te 0.73733 0.31745 0.62958 1.00000
  Te8 Te 0.05051 0.39095 0.87026 1.00000
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