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GaH3N2

Alexandria ALEX

Alex-ID: agm071102934 · Space group: Im-3m (#229)

Alexandria Database API

Basic Information

Formula
GaH3N2
Alex-ID
agm071102934
Elements
3
Sites
24
Space group
Im-3m (#229)
Crystal system
cubic
Volume
246.81
ų
Cell a
6.8443
Å
Cell b
6.8443
Å
Cell c
6.8443
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

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
1.6229
eV/atom
Formation energy
1.0396
eV/atom
Corrected total energy
-89.6635
eV
Raw total energy
-89.6635
eV

Electronic Structure

Indirect band gap
0.2404
eV
Direct band gap
0.2553
eV
DOS at Fermi level
5.7173
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5996_spg229

Decomposition

H3N GaN

Computed at

2024-08-07 19:29:51.926516

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: agm071102934).

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 agm071102934
data_agm071102934
_cell_length_a     6.84431
_cell_length_b     6.84431
_cell_length_c     6.84431
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       246.81244
_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 0.50000 0.50000 1.00000
  Ga2 Ga 0.00000 0.50000 0.00000 1.00000
  Ga3 Ga 0.50000 0.00000 0.00000 1.00000
  Ga4 Ga 0.00000 0.00000 0.50000 1.00000
  H1 H 0.70288 0.70288 0.40577 1.00000
  H2 H 0.70288 0.29712 0.00000 1.00000
  H3 H 0.29712 0.70288 0.00000 1.00000
  H4 H 0.29712 0.29712 0.59423 1.00000
  H5 H 0.40577 0.70288 0.70288 1.00000
  H6 H 0.00000 0.70288 0.29712 1.00000
  H7 H 0.00000 0.29712 0.70288 1.00000
  H8 H 0.59423 0.29712 0.29712 1.00000
  H9 H 0.70288 0.40577 0.70288 1.00000
  H10 H 0.29712 0.00000 0.70288 1.00000
  H11 H 0.70288 0.00000 0.29712 1.00000
  H12 H 0.29712 0.59423 0.29712 1.00000
  N1 N 0.19715 0.19715 0.19715 1.00000
  N2 N 0.00000 0.80285 0.00000 1.00000
  N3 N 0.80285 0.00000 0.00000 1.00000
  N4 N 0.00000 0.00000 0.80285 1.00000
  N5 N 0.00000 0.19715 0.00000 1.00000
  N6 N 0.80285 0.80285 0.80285 1.00000
  N7 N 0.19715 0.00000 0.00000 1.00000
  N8 N 0.00000 0.00000 0.19715 1.00000
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