Navigation

HEAS Data Platform · Materials Science Database

AlInN2

Alexandria ALEX

Alex-ID: agm005646964 · Space group: Cm (#8)

Basic Information

Formula
AlInN2
Alex-ID
agm005646964
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
104.66
ų
Cell a
3.3166
Å
Cell b
5.7532
Å
Cell c
5.8159
Å
α angle
80.46
°
β angle
90.00
°
γ angle
73.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlInN2
Al
2.00 · 25.0%
In
2.00 · 25.0%
N
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0620
eV/atom
Formation energy
-0.7759
eV/atom
Corrected total energy
-51.0472
eV
Raw total energy
-51.0472
eV

Electronic Structure

Indirect band gap
1.0170
eV
Direct band gap
1.0170
eV
DOS at Fermi level
-0.0047
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1272_spg8

Decomposition

InN AlN

Computed at

2023-07-14 16:29:05.625904

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: agm005646964).

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 agm005646964
data_agm005646964
_cell_length_a     3.31656
_cell_length_b     5.75323
_cell_length_c     5.81587
_cell_angle_alpha  80.45670
_cell_angle_beta   89.99755
_cell_angle_gamma  73.24645
_cell_volume       104.65733
_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 0.35983 0.97357 0.24072 1.00000
  Al2 Al 0.10102 0.49117 0.47847 1.00000
  In1 In 0.60899 0.47541 0.99778 1.00000
  In2 In 0.85002 0.99330 0.71949 1.00000
  N1 N 0.18485 0.32363 0.21626 1.00000
  N2 N 0.92466 0.84389 0.39334 1.00000
  N3 N 0.64852 0.39615 0.64223 1.00000
  N4 N 0.40929 0.87469 0.94627 1.00000
Get direct link