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Y2AlNi3

Alexandria ALEX

Alex-ID: agm003433481 · Space group: Fmmm (#69)

Basic Information

Formula
Y2AlNi3
Alex-ID
agm003433481
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
219.59
ų
Cell a
5.5764
Å
Cell b
5.5764
Å
Cell c
8.0196
Å
α angle
108.01
°
β angle
108.01
°
γ angle
96.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2AlNi3
Y
4.00 · 33.3%
Al
2.00 · 16.7%
Ni
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1236
eV/atom
Formation energy
-0.4121
eV/atom
Corrected total energy
-72.9916
eV
Raw total energy
-72.9916
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
8.9537
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_132_spg69

Decomposition

Y2AlNi2 Y3(AlNi3)2 YNi

Computed at

2022-02-12 14:42:10.721323

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: agm003433481).

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 agm003433481
data_agm003433481
_cell_length_a     5.57639
_cell_length_b     5.57639
_cell_length_c     8.01962
_cell_angle_alpha  108.01441
_cell_angle_beta   108.01441
_cell_angle_gamma  96.34376
_cell_volume       219.59171
_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 0.25000 0.75000 0.50000 1.00000
  Y2 Y 0.75675 0.75675 0.00000 1.00000
  Y3 Y 0.75000 0.25000 0.50000 1.00000
  Y4 Y 0.24325 0.24325 0.00000 1.00000
  Al1 Al 0.66623 0.66623 0.33246 1.00000
  Al2 Al 0.33377 0.33377 0.66754 1.00000
  Ni1 Ni 0.33492 0.83251 0.16743 1.00000
  Ni2 Ni 0.16749 0.66508 0.83257 1.00000
  Ni3 Ni 0.66508 0.16749 0.83257 1.00000
  Ni4 Ni 0.83251 0.33492 0.16743 1.00000
  Ni5 Ni 0.16650 0.16650 0.33301 1.00000
  Ni6 Ni 0.83350 0.83350 0.66699 1.00000
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