Navigation

HEAS Data Platform · Materials Science Database

K2H6N

Alexandria ALEX

Alex-ID: agm097938522 · Space group: P1 (#1)

Basic Information

Formula
K2H6N
Alex-ID
agm097938522
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
189.62
ų
Cell a
4.0279
Å
Cell b
4.0449
Å
Cell c
11.8360
Å
α angle
82.63
°
β angle
82.82
°
γ angle
91.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2H6N
K
2.00 · 22.2%
H
6.00 · 66.7%
N
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0948
eV/atom
Formation energy
-0.2794
eV/atom
Corrected total energy
-32.1096
eV
Raw total energy
-32.1096
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0028
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_6312_spg1

Decomposition

H9N H3N KH

Computed at

2025-04-08 13:09:17

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: agm097938522).

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 agm097938522
data_agm097938522
_cell_length_a     4.02795
_cell_length_b     4.04487
_cell_length_c     11.83597
_cell_angle_alpha  82.63204
_cell_angle_beta   82.81947
_cell_angle_gamma  91.10948
_cell_volume       189.62272
_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 0.93868 0.67029 0.97783 1.00000
  K2 K 0.72674 0.91638 0.48848 1.00000
  H1 H 0.45880 0.19283 0.94377 1.00000
  H2 H 0.22906 0.77924 0.70808 1.00000
  H3 H 0.46326 0.95757 0.79040 1.00000
  H4 H 0.38777 0.89028 0.13117 1.00000
  H5 H 0.47045 0.55012 0.78735 1.00000
  H6 H 0.36540 0.76726 0.18638 1.00000
  N1 N 0.45985 0.77603 0.73653 1.00000
Get direct link