K2ZnCl4
Alexandria ALEXAlex-ID: agm005283864 · Space group: Pna2_1 (#33)
Basic Information
Formula
K2ZnCl4
Alex-ID
agm005283864
Elements
3
Sites
84
Space group
Pna2_1 (#33)
Crystal system
orthorhombic
Volume
2,552.72
ų
Cell a
7.3600
Å
Cell b
12.6222
Å
Cell c
27.4785
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2ZnCl4
K
24.00 · 28.6%
Zn
12.00 · 14.3%
Cl
48.00 · 57.1%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.9888
eV/atom
Corrected total energy
-269.0359
eV
Raw total energy
-269.0359
eV
Electronic Structure
Indirect band gap
4.5413
eV
Direct band gap
4.5413
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0006
μB
Additional Information
Prototype ID
AB2C4_90_spg33
Decomposition
K2ZnCl4
Computed at
2023-04-28 13:55:20.292856
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: agm005283864).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005283864
data_agm005283864
_cell_length_a 7.35996
_cell_length_b 12.62219
_cell_length_c 27.47854
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2552.72491
_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 0.28421 0.19277 0.83370 1.00000
K2 K 0.22009 0.93238 0.04835 1.00000
K3 K 0.78421 0.69277 0.66630 1.00000
K4 K 0.28515 0.57684 0.21082 1.00000
K5 K 0.26358 0.31378 0.66968 1.00000
K6 K 0.72414 0.42077 0.11724 1.00000
K7 K 0.28421 0.30723 0.33370 1.00000
K8 K 0.78421 0.80723 0.16630 1.00000
K9 K 0.22414 0.57923 0.88276 1.00000
K10 K 0.70214 0.68889 0.99847 1.00000
K11 K 0.70214 0.81111 0.49847 1.00000
K12 K 0.20214 0.31111 0.00153 1.00000
K13 K 0.20214 0.18889 0.50153 1.00000
K14 K 0.26358 0.18622 0.16968 1.00000
K15 K 0.72414 0.07923 0.61724 1.00000
K16 K 0.72009 0.06762 0.95165 1.00000
K17 K 0.76358 0.81378 0.83032 1.00000
K18 K 0.76358 0.68622 0.33032 1.00000
K19 K 0.22009 0.56762 0.54835 1.00000
K20 K 0.78515 0.42316 0.78918 1.00000
K21 K 0.72009 0.43238 0.45165 1.00000
K22 K 0.22414 0.92077 0.38276 1.00000
K23 K 0.28515 0.92316 0.71082 1.00000
K24 K 0.78515 0.07684 0.28918 1.00000
Zn1 Zn 0.77069 0.41457 0.25716 1.00000
Zn2 Zn 0.24328 0.91330 0.57220 1.00000
Zn3 Zn 0.24328 0.58670 0.07220 1.00000
Zn4 Zn 0.21821 0.91327 0.90403 1.00000
Zn5 Zn 0.71821 0.41327 0.59597 1.00000
Zn6 Zn 0.77069 0.08543 0.75716 1.00000
Zn7 Zn 0.27069 0.58543 0.74284 1.00000
Zn8 Zn 0.74328 0.41330 0.92780 1.00000
Zn9 Zn 0.74328 0.08670 0.42780 1.00000
Zn10 Zn 0.21821 0.58673 0.40403 1.00000
Zn11 Zn 0.71821 0.08673 0.09597 1.00000
Zn12 Zn 0.27069 0.91457 0.24284 1.00000
Cl1 Cl 0.68712 0.05038 0.17638 1.00000
Cl2 Cl 0.32575 0.55189 0.99383 1.00000
Cl3 Cl 0.50739 0.13733 0.71784 1.00000
Cl4 Cl 0.16434 0.43459 0.44862 1.00000
Cl5 Cl 0.50703 0.64350 0.11046 1.00000
Cl6 Cl 0.99892 0.35123 0.57543 1.00000
Cl7 Cl 0.16085 0.43578 0.11296 1.00000
Cl8 Cl 0.50739 0.36267 0.21784 1.00000
Cl9 Cl 0.00703 0.35650 0.88954 1.00000
Cl10 Cl 0.66085 0.93578 0.38704 1.00000
Cl11 Cl 0.00739 0.63733 0.78216 1.00000
Cl12 Cl 0.84969 0.92924 0.71942 1.00000
Cl13 Cl 0.00906 0.71206 0.42626 1.00000
Cl14 Cl 0.48521 0.78613 0.25137 1.00000
Cl15 Cl 0.52641 0.28506 0.92318 1.00000
Cl16 Cl 0.18793 0.56163 0.66376 1.00000
Cl17 Cl 0.66085 0.56422 0.88704 1.00000
Cl18 Cl 0.82575 0.44811 0.00617 1.00000
Cl19 Cl 0.16434 0.06541 0.94862 1.00000
Cl20 Cl 0.52641 0.21494 0.42318 1.00000
Cl21 Cl 0.00703 0.14350 0.38954 1.00000
Cl22 Cl 0.68793 0.43837 0.33624 1.00000
Cl23 Cl 0.49892 0.85123 0.92457 1.00000
Cl24 Cl 0.18712 0.94962 0.82362 1.00000
Cl25 Cl 0.00906 0.78794 0.92626 1.00000
Cl26 Cl 0.34969 0.42924 0.78058 1.00000
Cl27 Cl 0.68712 0.44962 0.67638 1.00000
Cl28 Cl 0.66434 0.93459 0.05138 1.00000
Cl29 Cl 0.50906 0.28794 0.57374 1.00000
Cl30 Cl 0.48521 0.71387 0.75137 1.00000
Cl31 Cl 0.66434 0.56541 0.55138 1.00000
Cl32 Cl 0.98521 0.21387 0.74863 1.00000
Cl33 Cl 0.18793 0.93837 0.16376 1.00000
Cl34 Cl 0.84969 0.57076 0.21942 1.00000
Cl35 Cl 0.98521 0.28613 0.24863 1.00000
Cl36 Cl 0.99892 0.14877 0.07543 1.00000
Cl37 Cl 0.02641 0.78506 0.57682 1.00000
Cl38 Cl 0.00739 0.86267 0.28216 1.00000
Cl39 Cl 0.50703 0.85650 0.61046 1.00000
Cl40 Cl 0.82575 0.05189 0.50617 1.00000
Cl41 Cl 0.34969 0.07076 0.28058 1.00000
Cl42 Cl 0.16085 0.06422 0.61296 1.00000
Cl43 Cl 0.68793 0.06163 0.83624 1.00000
Cl44 Cl 0.18712 0.55038 0.32362 1.00000
Cl45 Cl 0.02641 0.71494 0.07682 1.00000
Cl46 Cl 0.32575 0.94811 0.49383 1.00000
Cl47 Cl 0.49892 0.64877 0.42457 1.00000
Cl48 Cl 0.50906 0.21206 0.07374 1.00000
