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LiGaH6N

Alexandria ALEX

Alex-ID: agm095284412 · Space group: Cm (#8)

Basic Information

Formula
LiGaH6N
Alex-ID
agm095284412
Elements
4
Sites
18
Space group
Cm (#8)
Crystal system
monoclinic
Volume
214.10
ų
Cell a
6.0879
Å
Cell b
6.0879
Å
Cell c
6.2326
Å
α angle
97.07
°
β angle
82.93
°
γ angle
110.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiGaH6N
Li
2.00 · 11.1%
Ga
2.00 · 11.1%
H
12.00 · 66.7%
N
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1439
eV/atom
Formation energy
-0.2333
eV/atom
Corrected total energy
-68.8677
eV
Raw total energy
-68.8677
eV

Electronic Structure

Indirect band gap
1.3748
eV
Direct band gap
1.8933
eV
DOS at Fermi level
-0.0004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_986_spg8

Decomposition

LiH Li2Ga7 H9N H3N

Computed at

2025-05-28 02:28:38

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: agm095284412).

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 agm095284412
data_agm095284412
_cell_length_a     6.08794
_cell_length_b     6.08794
_cell_length_c     6.23264
_cell_angle_alpha  97.07253
_cell_angle_beta   82.92747
_cell_angle_gamma  110.37609
_cell_volume       214.09743
_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 0.91607 0.08393 0.33516 1.00000
  Li2 Li 0.97604 0.02396 0.70893 1.00000
  Ga1 Ga 0.69735 0.30265 0.07426 1.00000
  Ga2 Ga 0.34899 0.65101 0.65484 1.00000
  H1 H 0.41739 0.58261 0.20713 1.00000
  H2 H 0.59659 0.16854 0.68299 1.00000
  H3 H 0.15500 0.60705 0.26814 1.00000
  H4 H 0.56377 0.43623 0.74817 1.00000
  H5 H 0.39295 0.84500 0.26814 1.00000
  H6 H 0.83146 0.40341 0.68299 1.00000
  H7 H 0.82920 0.55748 0.17785 1.00000
  H8 H 0.70444 0.91631 0.54143 1.00000
  H9 H 0.86278 0.13722 0.05008 1.00000
  H10 H 0.08369 0.29556 0.54143 1.00000
  H11 H 0.44252 0.17080 0.17785 1.00000
  H12 H 0.16645 0.83355 0.69629 1.00000
  N1 N 0.66740 0.33260 0.76443 1.00000
  N2 N 0.32615 0.67385 0.30632 1.00000
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