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Ga2NiN

Alexandria ALEX

Alex-ID: agm002860239 · Space group: I-42d (#122)

Basic Information

Formula
Ga2NiN
Alex-ID
agm002860239
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
112.35
ų
Cell a
5.5486
Å
Cell b
5.5486
Å
Cell c
5.3582
Å
α angle
58.82
°
β angle
58.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2NiN
Ni
2.00 · 25.0%
Ga
4.00 · 50.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5330
eV/atom
Formation energy
-0.0015
eV/atom
Corrected total energy
-39.6020
eV
Raw total energy
-39.6020
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5441
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_33_spg122

Decomposition

GaNi GaN

Computed at

2017-01-23 00:00:51

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: agm002860239).

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 agm002860239
data_agm002860239
_cell_length_a     5.54859
_cell_length_b     5.54859
_cell_length_c     5.35817
_cell_angle_alpha  58.81728
_cell_angle_beta   58.81728
_cell_angle_gamma  90.00000
_cell_volume       112.34702
_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
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.75000 0.25000 0.50000 1.00000
  Ga1 Ga 0.56413 0.12500 0.25000 1.00000
  Ga2 Ga 0.18587 0.62500 0.25000 1.00000
  Ga3 Ga 0.37500 0.43587 0.75000 1.00000
  Ga4 Ga 0.87500 0.81413 0.75000 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.25000 0.75000 0.50000 1.00000
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