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KLi2(H2N)3

Alexandria ALEX

Alex-ID: agm007755055 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
KLi2(H2N)3
Alex-ID
agm007755055
Elements
4
Sites
24
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
243.07
ų
Cell a
6.8324
Å
Cell b
6.8324
Å
Cell c
5.2907
Å
α angle
90.00
°
β angle
90.00
°
γ angle
79.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLi2(H2N)3
K
2.00 · 8.3%
Li
4.00 · 16.7%
H
12.00 · 50.0%
N
6.00 · 25.0%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-0.6185
eV/atom
Corrected total energy
-111.2951
eV
Raw total energy
-111.2951
eV

Electronic Structure

Indirect band gap
2.2471
eV
Direct band gap
2.2471
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_79_spg63

Decomposition

K2Li(H2N)3 LiH2N

Computed at

2024-08-26 07:02:35.358003

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: agm007755055).

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 agm007755055
data_agm007755055
_cell_length_a     6.83241
_cell_length_b     6.83241
_cell_length_c     5.29070
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  79.78933
_cell_volume       243.06798
_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 0.72806 0.72806 0.73556 1.00000
  K2 K 0.27194 0.27194 0.23556 1.00000
  Li1 Li 0.13366 0.84726 0.48933 1.00000
  Li2 Li 0.15274 0.86634 0.98933 1.00000
  Li3 Li 0.84726 0.13366 0.48933 1.00000
  Li4 Li 0.86634 0.15274 0.98933 1.00000
  H1 H 0.07817 0.25933 0.71733 1.00000
  H2 H 0.74067 0.92183 0.21733 1.00000
  H3 H 0.92183 0.74067 0.21733 1.00000
  H4 H 0.25933 0.07817 0.71733 1.00000
  H5 H 0.29311 0.53883 0.70962 1.00000
  H6 H 0.46117 0.70689 0.20962 1.00000
  H7 H 0.70689 0.46117 0.20962 1.00000
  H8 H 0.53883 0.29311 0.70962 1.00000
  H9 H 0.08827 0.53146 0.85692 1.00000
  H10 H 0.46854 0.91173 0.35692 1.00000
  H11 H 0.91173 0.46854 0.35692 1.00000
  H12 H 0.53146 0.08827 0.85692 1.00000
  N1 N 0.10634 0.10634 0.72844 1.00000
  N2 N 0.89366 0.89366 0.22844 1.00000
  N3 N 0.15685 0.62416 0.74808 1.00000
  N4 N 0.37584 0.84315 0.24808 1.00000
  N5 N 0.84315 0.37584 0.24808 1.00000
  N6 N 0.62416 0.15685 0.74808 1.00000
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