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KH2N

Alexandria ALEX

Alex-ID: agm005690634 · Space group: Imma (#74)

Basic Information

Formula
KH2N
Alex-ID
agm005690634
Elements
3
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
322.70
ų
Cell a
7.9028
Å
Cell b
3.6688
Å
Cell c
11.1301
Å
α angle
90.06
°
β angle
89.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KH2N
K
4.00 · 25.0%
H
8.00 · 50.0%
N
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0463
eV/atom
Formation energy
-0.4729
eV/atom
Corrected total energy
-69.7036
eV
Raw total energy
-69.7036
eV

Electronic Structure

Indirect band gap
1.4210
eV
Direct band gap
1.4210
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2_8959_spg74

Decomposition

KH2N

Computed at

2023-07-10 17:49:22.285217

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: agm005690634).

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 agm005690634
data_agm005690634
_cell_length_a     7.90280
_cell_length_b     3.66876
_cell_length_c     11.13014
_cell_angle_alpha  90.05823
_cell_angle_beta   89.97124
_cell_angle_gamma  89.99967
_cell_volume       322.70121
_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 0.75002 0.24999 0.75092 1.00000
  K2 K 0.24998 0.75001 0.24908 1.00000
  K3 K 0.25002 0.25004 0.74913 1.00000
  K4 K 0.74998 0.74996 0.25087 1.00000
  H1 H 0.50092 0.03556 0.10199 1.00000
  H2 H 0.49908 0.96445 0.89801 1.00000
  H3 H 0.00069 0.46439 0.39797 1.00000
  H4 H 0.99930 0.53561 0.60203 1.00000
  H5 H 0.49867 0.53660 0.89803 1.00000
  H6 H 0.50133 0.46340 0.10197 1.00000
  H7 H 0.99883 0.96339 0.60201 1.00000
  H8 H 0.00117 0.03661 0.39799 1.00000
  N1 N 0.00044 0.25029 0.33769 1.00000
  N2 N 0.99956 0.74971 0.66231 1.00000
  N3 N 0.50057 0.24969 0.16226 1.00000
  N4 N 0.49943 0.75031 0.83774 1.00000
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