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K2Zn(CN)4

Alexandria ALEX

Alex-ID: agm005290194 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
K2Zn(CN)4
Alex-ID
agm005290194
Elements
4
Sites
22
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
509.99
ų
Cell a
8.9679
Å
Cell b
8.9679
Å
Cell c
8.9679
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Zn(CN)4
K
4.00 · 18.2%
Zn
2.00 · 9.1%
C
8.00 · 36.4%
N
8.00 · 36.4%

Energy & Stability

Energy above hull
0.1052
eV/atom
Formation energy
-0.2740
eV/atom
Corrected total energy
-150.4050
eV
Raw total energy
-150.4050
eV

Electronic Structure

Indirect band gap
6.0248
eV
Direct band gap
6.1003
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D4_27_spg227

Decomposition

K2CN2 ZnCN2 C

Computed at

2023-05-08 20:28:47.016936

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: agm005290194).

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 agm005290194
data_agm005290194
_cell_length_a     8.96794
_cell_length_b     8.96794
_cell_length_c     8.96794
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       509.99147
_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 0.62500 0.62500 0.12500 1.00000
  K2 K 0.12500 0.62500 0.62500 1.00000
  K3 K 0.62500 0.62500 0.62500 1.00000
  K4 K 0.62500 0.12500 0.62500 1.00000
  Zn1 Zn 0.25000 0.25000 0.25000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  C1 C 0.90839 0.90839 0.90839 1.00000
  C2 C 0.34161 0.34161 0.97516 1.00000
  C3 C 0.27484 0.90839 0.90839 1.00000
  C4 C 0.90839 0.27484 0.90839 1.00000
  C5 C 0.34161 0.34161 0.34161 1.00000
  C6 C 0.34161 0.97516 0.34161 1.00000
  C7 C 0.90839 0.90839 0.27484 1.00000
  C8 C 0.97516 0.34161 0.34161 1.00000
  N1 N 0.39504 0.81489 0.39504 1.00000
  N2 N 0.39504 0.39504 0.39504 1.00000
  N3 N 0.85496 0.43511 0.85496 1.00000
  N4 N 0.39504 0.39504 0.81489 1.00000
  N5 N 0.85496 0.85496 0.85496 1.00000
  N6 N 0.43511 0.85496 0.85496 1.00000
  N7 N 0.85496 0.85496 0.43511 1.00000
  N8 N 0.81489 0.39504 0.39504 1.00000
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