Navigation

HEAS Data Platform · Materials Science Database

Y3AlN

Alexandria ALEX

Alex-ID: agm003105437 · Space group: Fmmm (#69)

Basic Information

Formula
Y3AlN
Alex-ID
agm003105437
Elements
3
Sites
10
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
221.12
ų
Cell a
5.8907
Å
Cell b
7.5266
Å
Cell c
5.8907
Å
α angle
105.99
°
β angle
72.86
°
γ angle
74.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3AlN
Y
6.00 · 60.0%
Al
2.00 · 20.0%
N
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1339
eV/atom
Formation energy
-0.8739
eV/atom
Corrected total energy
-70.9137
eV
Raw total energy
-70.9137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0543
eV
DOS at Fermi level
5.7516
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_3357_spg69

Decomposition

Y3AlN

Computed at

2016-03-10 08:25:22

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: agm003105437).

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 agm003105437
data_agm003105437
_cell_length_a     5.89074
_cell_length_b     7.52657
_cell_length_c     5.89075
_cell_angle_alpha  105.98646
_cell_angle_beta   72.85674
_cell_angle_gamma  74.01743
_cell_volume       221.11579
_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 0.33057 0.64396 0.34773 1.00000
  Y2 Y 0.45831 0.39365 0.72587 1.00000
  Y3 Y 0.95826 0.39368 0.22591 1.00000
  Y4 Y 0.83648 0.64396 0.85361 1.00000
  Y5 Y 0.08017 0.14339 0.59818 1.00000
  Y6 Y 0.58594 0.14339 0.10396 1.00000
  Al1 Al 0.69364 0.89366 0.49053 1.00000
  Al2 Al 0.22321 0.89367 0.96092 1.00000
  N1 N 0.70828 0.39369 0.97588 1.00000
  N2 N 0.20830 0.39367 0.47588 1.00000
Get direct link