Navigation

HEAS Data Platform · Materials Science Database

GaH3N2

Alexandria ALEX

Alex-ID: agm070936735 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
GaH3N2
Alex-ID
agm070936735
Elements
3
Sites
24
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
271.94
ų
Cell a
7.7092
Å
Cell b
7.7092
Å
Cell c
6.5700
Å
α angle
67.35
°
β angle
67.35
°
γ angle
50.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaH3N2
Ga
4.00 · 16.7%
H
12.00 · 50.0%
N
8.00 · 33.3%

Energy & Stability

Energy above hull
0.7789
eV/atom
Formation energy
0.1956
eV/atom
Corrected total energy
-109.9194
eV
Raw total energy
-109.9194
eV

Electronic Structure

Indirect band gap
1.2238
eV
Direct band gap
1.2238
eV
DOS at Fermi level
-0.0009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_6002_spg12

Decomposition

H3N GaN

Computed at

2024-08-14 00:56:50.357807

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: agm070936735).

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 agm070936735
data_agm070936735
_cell_length_a     7.70917
_cell_length_b     7.70917
_cell_length_c     6.57002
_cell_angle_alpha  67.34551
_cell_angle_beta   67.34551
_cell_angle_gamma  50.31910
_cell_volume       271.93962
_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
  Ga1 Ga 0.50000 0.00000 0.50000 1.00000
  Ga2 Ga 0.00000 0.50000 0.50000 1.00000
  Ga3 Ga 0.50000 0.00000 0.00000 1.00000
  Ga4 Ga 0.00000 0.50000 0.00000 1.00000
  H1 H 0.12293 0.80518 0.69482 1.00000
  H2 H 0.19482 0.87707 0.30518 1.00000
  H3 H 0.80518 0.12293 0.69482 1.00000
  H4 H 0.87707 0.19482 0.30518 1.00000
  H5 H 0.57459 0.03073 0.19233 1.00000
  H6 H 0.03073 0.57459 0.19233 1.00000
  H7 H 0.96927 0.42541 0.80767 1.00000
  H8 H 0.42541 0.96927 0.80767 1.00000
  H9 H 0.30325 0.30325 0.47847 1.00000
  H10 H 0.69830 0.69830 0.06525 1.00000
  H11 H 0.30170 0.30170 0.93475 1.00000
  H12 H 0.69675 0.69675 0.52153 1.00000
  N1 N 0.22555 0.00171 0.50462 1.00000
  N2 N 0.99829 0.77445 0.49538 1.00000
  N3 N 0.77541 0.00004 0.71843 1.00000
  N4 N 0.99996 0.22459 0.28157 1.00000
  N5 N 0.00171 0.22555 0.50462 1.00000
  N6 N 0.77445 0.99829 0.49538 1.00000
  N7 N 0.22459 0.99996 0.28157 1.00000
  N8 N 0.00004 0.77541 0.71843 1.00000
Get direct link