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K2ZnN4

Alexandria ALEX

Alex-ID: agm005257828 · Space group: P-1 (#2)

Basic Information

Formula
K2ZnN4
Alex-ID
agm005257828
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
303.34
ų
Cell a
7.1603
Å
Cell b
6.5993
Å
Cell c
8.1125
Å
α angle
68.48
°
β angle
62.92
°
γ angle
65.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2ZnN4
K
4.00 · 28.6%
Zn
2.00 · 14.3%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
1.6877
eV/atom
Formation energy
1.3411
eV/atom
Corrected total energy
-51.8096
eV
Raw total energy
-51.8096
eV

Electronic Structure

Indirect band gap
0.4682
eV
Direct band gap
0.5481
eV
DOS at Fermi level
-0.1766
Total magnetisation
16.0259
μB

Additional Information

Prototype ID

AB2C4_241_spg12

Decomposition

KZn13 K KN3

Computed at

2023-05-06 20:09:48.693459

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: agm005257828).

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 agm005257828
data_agm005257828
_cell_length_a     7.16030
_cell_length_b     6.59926
_cell_length_c     8.11252
_cell_angle_alpha  68.47857
_cell_angle_beta   62.91769
_cell_angle_gamma  65.68563
_cell_volume       303.33503
_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 0.45510 0.64112 0.73189 1.00000
  K2 K 0.54490 0.35888 0.26811 1.00000
  K3 K 0.19773 0.01102 0.25241 1.00000
  K4 K 0.80227 0.98898 0.74759 1.00000
  Zn1 Zn 0.12794 0.31774 0.72582 1.00000
  Zn2 Zn 0.87206 0.68226 0.27418 1.00000
  N1 N 0.22458 0.10269 0.57182 1.00000
  N2 N 0.77542 0.89731 0.42818 1.00000
  N3 N 0.17593 0.60749 0.56528 1.00000
  N4 N 0.82407 0.39251 0.43472 1.00000
  N5 N 0.33118 0.20926 0.85782 1.00000
  N6 N 0.66882 0.79074 0.14218 1.00000
  N7 N 0.82353 0.35252 0.88330 1.00000
  N8 N 0.17647 0.64748 0.11670 1.00000
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