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Li7HN2

Alexandria ALEX

Alex-ID: agm003508315 · Space group: Cmmm (#65)

Basic Information

Formula
Li7HN2
Alex-ID
agm003508315
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
124.74
ų
Cell a
3.7811
Å
Cell b
6.0372
Å
Cell c
6.0372
Å
α angle
115.16
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li7HN2
Li
7.00 · 70.0%
H
1.00 · 10.0%
N
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0904
eV/atom
Formation energy
-0.3707
eV/atom
Corrected total energy
-36.2480
eV
Raw total energy
-36.2480
eV

Electronic Structure

Indirect band gap
1.7313
eV
Direct band gap
1.7919
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_253_spg65

Decomposition

Li4HN Li3N

Computed at

2022-03-12 21:05:56.679932

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: agm003508315).

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 agm003508315
data_agm003508315
_cell_length_a     3.78107
_cell_length_b     6.03716
_cell_length_c     6.03718
_cell_angle_alpha  115.15534
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       124.74032
_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 0.00000 0.69271 0.30728 1.00000
  Li2 Li 0.00000 0.30729 0.69272 1.00000
  Li3 Li 0.50000 0.03803 0.33831 1.00000
  Li4 Li 0.50000 0.96197 0.66169 1.00000
  Li5 Li 0.50000 0.33831 0.03803 1.00000
  Li6 Li 0.50000 0.66169 0.96197 1.00000
  Li7 Li 0.50000 0.50000 0.50000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  N1 N 0.50000 0.68920 0.31080 1.00000
  N2 N 0.50000 0.31080 0.68920 1.00000
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