Navigation

HEAS Data Platform · Materials Science Database

Al2Zn3N4

Alexandria ALEX

Alex-ID: agm005278495 · Space group: C2/c (#15)

Basic Information

Formula
Al2Zn3N4
Alex-ID
agm005278495
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
209.27
ų
Cell a
6.2908
Å
Cell b
6.2908
Å
Cell c
5.3075
Å
α angle
86.69
°
β angle
86.69
°
γ angle
91.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Zn3N4
Al
4.00 · 22.2%
Zn
6.00 · 33.3%
N
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1646
eV/atom
Formation energy
-0.5605
eV/atom
Corrected total energy
-96.3602
eV
Raw total energy
-96.3602
eV

Electronic Structure

Indirect band gap
1.0419
eV
Direct band gap
1.0419
eV
DOS at Fermi level
-0.0023
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_159_spg15

Decomposition

Zn3N2 AlN

Computed at

2023-05-07 15:06:42.067354

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: agm005278495).

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 agm005278495
data_agm005278495
_cell_length_a     6.29081
_cell_length_b     6.29081
_cell_length_c     5.30751
_cell_angle_alpha  86.69192
_cell_angle_beta   86.69192
_cell_angle_gamma  91.35239
_cell_volume       209.26512
_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 0.83231 0.60907 0.61884 1.00000
  Al2 Al 0.39093 0.16769 0.88116 1.00000
  Al3 Al 0.16769 0.39093 0.38116 1.00000
  Al4 Al 0.60907 0.83231 0.11884 1.00000
  Zn1 Zn 0.04965 0.72356 0.09029 1.00000
  Zn2 Zn 0.27644 0.95035 0.40971 1.00000
  Zn3 Zn 0.95035 0.27644 0.90971 1.00000
  Zn4 Zn 0.72356 0.04965 0.59029 1.00000
  Zn5 Zn 0.35515 0.64485 0.75000 1.00000
  Zn6 Zn 0.64485 0.35515 0.25000 1.00000
  N1 N 0.11382 0.67945 0.48861 1.00000
  N2 N 0.32055 0.88618 0.01139 1.00000
  N3 N 0.88618 0.32055 0.51139 1.00000
  N4 N 0.67945 0.11382 0.98861 1.00000
  N5 N 0.77241 0.61611 0.97822 1.00000
  N6 N 0.38389 0.22759 0.52178 1.00000
  N7 N 0.22759 0.38389 0.02178 1.00000
  N8 N 0.61611 0.77241 0.47822 1.00000
Get direct link