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LiH2N

Alexandria ALEX

Alex-ID: agm005240673 · Space group: Fddd (#70)

Basic Information

Formula
LiH2N
Alex-ID
agm005240673
Elements
3
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
132.06
ų
Cell a
6.4254
Å
Cell b
6.2901
Å
Cell c
5.0064
Å
α angle
68.24
°
β angle
65.40
°
γ angle
46.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiH2N
Li
4.00 · 25.0%
H
8.00 · 50.0%
N
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-0.6716
eV/atom
Corrected total energy
-76.1282
eV
Raw total energy
-76.1282
eV

Electronic Structure

Indirect band gap
3.1061
eV
Direct band gap
3.1956
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8711_spg70

Decomposition

LiH2N

Computed at

2023-05-07 03:02:07.194947

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: agm005240673).

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 agm005240673
data_agm005240673
_cell_length_a     6.42535
_cell_length_b     6.29014
_cell_length_c     5.00641
_cell_angle_alpha  68.24381
_cell_angle_beta   65.39836
_cell_angle_gamma  46.35784
_cell_volume       132.06236
_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
  Li1 Li 0.61870 0.61870 0.38130 1.00000
  Li2 Li 0.38130 0.38130 0.61870 1.00000
  Li3 Li 0.63130 0.63130 0.86870 1.00000
  Li4 Li 0.86870 0.86870 0.63130 1.00000
  H1 H 0.67549 0.23403 0.95432 1.00000
  H2 H 0.23403 0.67549 0.13617 1.00000
  H3 H 0.13617 0.95432 0.23403 1.00000
  H4 H 0.95432 0.13617 0.67549 1.00000
  H5 H 0.57451 0.01597 0.29568 1.00000
  H6 H 0.01597 0.57451 0.11383 1.00000
  H7 H 0.11383 0.29568 0.01597 1.00000
  H8 H 0.29568 0.11383 0.57451 1.00000
  N1 N 0.72702 0.27298 0.72702 1.00000
  N2 N 0.27298 0.72702 0.27298 1.00000
  N3 N 0.52298 0.97702 0.52298 1.00000
  N4 N 0.97702 0.52298 0.97702 1.00000
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