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Y2AlN3

Alexandria ALEX

Alex-ID: agm005249700 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
Y2AlN3
Alex-ID
agm005249700
Elements
3
Sites
24
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
326.09
ų
Cell a
5.9572
Å
Cell b
5.9572
Å
Cell c
11.1741
Å
α angle
90.00
°
β angle
90.00
°
γ angle
124.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2AlN3
Y
8.00 · 33.3%
Al
4.00 · 16.7%
N
12.00 · 50.0%

Energy & Stability

Energy above hull
0.1778
eV/atom
Formation energy
-1.6076
eV/atom
Corrected total energy
-200.6989
eV
Raw total energy
-200.6989
eV

Electronic Structure

Indirect band gap
1.4452
eV
Direct band gap
1.5014
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2759_spg15

Decomposition

AlN YN

Computed at

2023-05-09 20:06:34.598437

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: agm005249700).

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 agm005249700
data_agm005249700
_cell_length_a     5.95720
_cell_length_b     5.95720
_cell_length_c     11.17409
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  124.68104
_cell_volume       326.09455
_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
  Y1 Y 0.52866 0.47134 0.65071 1.00000
  Y2 Y 0.47134 0.52866 0.34929 1.00000
  Y3 Y 0.97134 0.02866 0.15071 1.00000
  Y4 Y 0.02866 0.97134 0.84929 1.00000
  Y5 Y 0.85815 0.14185 0.57675 1.00000
  Y6 Y 0.14185 0.85815 0.42325 1.00000
  Y7 Y 0.64185 0.35815 0.07675 1.00000
  Y8 Y 0.35815 0.64185 0.92325 1.00000
  Al1 Al 0.75052 0.24948 0.83697 1.00000
  Al2 Al 0.24948 0.75052 0.16303 1.00000
  Al3 Al 0.74948 0.25052 0.33697 1.00000
  Al4 Al 0.25052 0.74948 0.66303 1.00000
  N1 N 0.84825 0.15175 0.98075 1.00000
  N2 N 0.15175 0.84825 0.01925 1.00000
  N3 N 0.65175 0.34825 0.48075 1.00000
  N4 N 0.34825 0.65175 0.51925 1.00000
  N5 N 0.57328 0.42672 0.86195 1.00000
  N6 N 0.42672 0.57328 0.13805 1.00000
  N7 N 0.92672 0.07328 0.36195 1.00000
  N8 N 0.07328 0.92672 0.63805 1.00000
  N9 N 0.57125 0.92875 0.75000 1.00000
  N10 N 0.92875 0.57125 0.25000 1.00000
  N11 N 0.42875 0.07125 0.25000 1.00000
  N12 N 0.07125 0.42875 0.75000 1.00000
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