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KNiN

Alexandria ALEX

Alex-ID: agm005266739 · Space group: Cm (#8)

Basic Information

Formula
KNiN
Alex-ID
agm005266739
Elements
3
Sites
3
Space group
Cm (#8)
Crystal system
monoclinic
Volume
62.10
ų
Cell a
3.0867
Å
Cell b
4.5123
Å
Cell c
4.7182
Å
α angle
90.30
°
β angle
109.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNiN
Ni
1.00 · 33.3%
K
1.00 · 33.3%
N
1.00 · 33.3%

Energy & Stability

Energy above hull
0.3652
eV/atom
Formation energy
0.1495
eV/atom
Corrected total energy
-14.3900
eV
Raw total energy
-14.3900
eV

Electronic Structure

Indirect band gap
0.0782
eV
Direct band gap
0.0850
eV
DOS at Fermi level
1.1304
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10706_spg8

Decomposition

K5(NiN)3 Ni KN3

Computed at

2022-12-08 02:01:28

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: agm005266739).

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 agm005266739
data_agm005266739
_cell_length_a     3.08671
_cell_length_b     4.51231
_cell_length_c     4.71817
_cell_angle_alpha  90.30335
_cell_angle_beta   109.09342
_cell_angle_gamma  90.00000
_cell_volume       62.09938
_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
  Ni1 Ni 0.29752 0.53672 0.59504 1.00000
  K1 K 0.04029 0.01859 0.08058 1.00000
  N1 N 0.73819 0.65069 0.47638 1.00000
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