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K2TiZnTe4

Alexandria ALEX

Alex-ID: agm004785484 · Space group: I-4 (#82)

Basic Information

Formula
K2TiZnTe4
Alex-ID
agm004785484
Elements
4
Sites
8
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
311.35
ų
Cell a
7.8569
Å
Cell b
7.8561
Å
Cell c
7.5010
Å
α angle
121.52
°
β angle
121.52
°
γ angle
90.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2TiZnTe4
K
2.00 · 25.0%
Ti
1.00 · 12.5%
Zn
1.00 · 12.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0854
eV/atom
Formation energy
-0.7280
eV/atom
Corrected total energy
-29.7683
eV
Raw total energy
-29.7683
eV

Electronic Structure

Indirect band gap
0.8494
eV
Direct band gap
1.0118
eV
DOS at Fermi level
-0.1034
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_415_spg82

Decomposition

K(TiTe2)4 K2ZnTe2 K4(TiTe3)3 ZnTe

Computed at

2022-07-15 07:21:44.726142

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: agm004785484).

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 agm004785484
data_agm004785484
_cell_length_a     7.85687
_cell_length_b     7.85607
_cell_length_c     7.50103
_cell_angle_alpha  121.51941
_cell_angle_beta   121.52393
_cell_angle_gamma  90.11511
_cell_volume       311.34937
_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 0.48493 0.98481 0.96981 1.00000
  K2 K 0.23503 0.23508 0.47018 1.00000
  Ti1 Ti 0.73596 0.73598 0.47195 1.00000
  Zn1 Zn 0.98604 0.48607 0.97214 1.00000
  Te1 Te 0.70296 0.61906 0.72606 1.00000
  Te2 Te 0.85311 0.44922 0.21871 1.00000
  Te3 Te 0.36568 0.76970 0.21890 1.00000
  Te4 Te 0.02333 0.10714 0.72636 1.00000
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