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Al2NiN3

Alexandria ALEX

Alex-ID: agm005229968 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Al2NiN3
Alex-ID
agm005229968
Elements
3
Sites
12
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
128.36
ų
Cell a
5.4508
Å
Cell b
5.4508
Å
Cell c
4.9646
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2NiN3
Al
4.00 · 33.3%
Ni
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3379
eV/atom
Formation energy
-0.7509
eV/atom
Corrected total energy
-83.2758
eV
Raw total energy
-83.2758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1952
eV
DOS at Fermi level
3.2282
Total magnetisation
1.9715
μB

Additional Information

Prototype ID

AB2C3_42_spg36

Decomposition

Ni3N NiN2 AlN

Computed at

2023-05-05 07:26:46.626360

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: agm005229968).

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 agm005229968
data_agm005229968
_cell_length_a     5.45078
_cell_length_b     5.45078
_cell_length_c     4.96461
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.51430
_cell_volume       128.36245
_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
  Al1 Al 0.67022 0.00895 0.50759 1.00000
  Al2 Al 0.00895 0.67022 0.50759 1.00000
  Al3 Al 0.32978 0.99105 0.00759 1.00000
  Al4 Al 0.99105 0.32978 0.00759 1.00000
  Ni1 Ni 0.35786 0.35786 0.50588 1.00000
  Ni2 Ni 0.64214 0.64214 0.00588 1.00000
  N1 N 0.66529 0.00557 0.12749 1.00000
  N2 N 0.00557 0.66529 0.12749 1.00000
  N3 N 0.33471 0.99443 0.62749 1.00000
  N4 N 0.99443 0.33471 0.62749 1.00000
  N5 N 0.31778 0.31778 0.13595 1.00000
  N6 N 0.68222 0.68222 0.63595 1.00000
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