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K2ZnCl4

Alexandria ALEX

Alex-ID: agm096232482 · Space group: P-4 (#81)

Basic Information

Formula
K2ZnCl4
Alex-ID
agm096232482
Elements
3
Sites
7
Space group
P-4 (#81)
Crystal system
tetragonal
Volume
254.04
ų
Cell a
7.2142
Å
Cell b
4.8806
Å
Cell c
7.2152
Å
α angle
90.00
°
β angle
90.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2ZnCl4
K
2.00 · 28.6%
Zn
1.00 · 14.3%
Cl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0181
eV/atom
Formation energy
-1.9707
eV/atom
Corrected total energy
-22.2929
eV
Raw total energy
-22.2929
eV

Electronic Structure

Indirect band gap
4.5312
eV
Direct band gap
4.5312
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_17_spg123

Decomposition

K2ZnCl4

Computed at

2025-04-10 15:44:53

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: agm096232482).

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 agm096232482
data_agm096232482
_cell_length_a     7.21419
_cell_length_b     4.88061
_cell_length_c     7.21520
_cell_angle_alpha  90.00000
_cell_angle_beta   90.04853
_cell_angle_gamma  90.00000
_cell_volume       254.04463
_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 0.00000 0.92711 0.00000 1.00000
  K2 K 0.50000 0.50149 0.50000 1.00000
  Zn1 Zn 0.50000 0.21341 0.00000 1.00000
  Cl1 Cl 0.25476 0.43024 0.85563 1.00000
  Cl2 Cl 0.35588 0.99724 0.24518 1.00000
  Cl3 Cl 0.64412 0.99724 0.75482 1.00000
  Cl4 Cl 0.74524 0.43024 0.14437 1.00000
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