Navigation

HEAS Data Platform · Materials Science Database

KB(CN)2

Alexandria ALEX

Alex-ID: agm005269999 · Space group: I4_1/a (#88)

Alexandria Database API

Basic Information

Formula
KB(CN)2
Alex-ID
agm005269999
Elements
4
Sites
24
Space group
I4_1/a (#88)
Crystal system
tetragonal
Volume
525.28
ų
Cell a
9.2816
Å
Cell b
9.2816
Å
Cell c
9.2816
Å
α angle
124.18
°
β angle
124.18
°
γ angle
82.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KB(CN)2
K
4.00 · 16.7%
B
4.00 · 16.7%
C
8.00 · 33.3%
N
8.00 · 33.3%

Energy & Stability

Energy above hull
0.8743
eV/atom
Formation energy
0.1214
eV/atom
Corrected total energy
-165.6158
eV
Raw total energy
-165.6158
eV

Electronic Structure

Indirect band gap
0.6912
eV
Direct band gap
0.7805
eV
DOS at Fermi level
-0.3158
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC2D2_144_spg88

Decomposition

K2CN2 BN C

Computed at

2023-05-09 15:11:20.272615

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: agm005269999).

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 agm005269999
data_agm005269999
_cell_length_a     9.28160
_cell_length_b     9.28160
_cell_length_c     9.28160
_cell_angle_alpha  124.17679
_cell_angle_beta   124.17679
_cell_angle_gamma  82.90605
_cell_volume       525.28290
_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 0.87500 0.62500 0.25000 1.00000
  K2 K 0.37500 0.62500 0.75000 1.00000
  K3 K 0.37500 0.62500 0.25000 1.00000
  K4 K 0.37500 0.12500 0.75000 1.00000
  B1 B 0.37500 0.12500 0.25000 1.00000
  B2 B 0.87500 0.12500 0.75000 1.00000
  B3 B 0.87500 0.12500 0.25000 1.00000
  B4 B 0.87500 0.62500 0.75000 1.00000
  C1 C 0.31188 0.28367 0.28832 1.00000
  C2 C 0.99535 0.02356 0.71168 1.00000
  C3 C 0.03367 0.24535 0.47180 1.00000
  C4 C 0.43812 0.96633 0.21168 1.00000
  C5 C 0.77356 0.56188 0.52820 1.00000
  C6 C 0.75465 0.22644 0.78832 1.00000
  C7 C 0.71633 0.00465 0.02820 1.00000
  C8 C 0.97644 0.68812 0.97180 1.00000
  N1 N 0.26133 0.41677 0.32240 1.00000
  N2 N 0.09437 0.93893 0.67760 1.00000
  N3 N 0.16677 0.34437 0.65544 1.00000
  N4 N 0.48867 0.83323 0.17760 1.00000
  N5 N 0.68893 0.51133 0.34456 1.00000
  N6 N 0.65563 0.31107 0.82240 1.00000
  N7 N 0.58323 0.90563 0.84456 1.00000
  N8 N 0.06107 0.73867 0.15544 1.00000
Get direct link