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HEAS Data Platform · Materials Science Database

Y3Al3Ga2Ni

Alexandria ALEX

Alex-ID: agm034216283 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Y3Al3Ga2Ni
Alex-ID
agm034216283
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
177.46
ų
Cell a
6.9382
Å
Cell b
6.9382
Å
Cell c
4.2566
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Al3Ga2Ni
Y
3.00 · 33.3%
Al
3.00 · 33.3%
Ga
2.00 · 22.2%
Ni
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6833
eV/atom
Corrected total energy
-48.6226
eV
Raw total energy
-48.6226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0406
eV
DOS at Fermi level
3.7508
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Y3Al3Ga2Ni

Computed at

2024-12-15 09:37:15

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: agm034216283).

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 agm034216283
data_agm034216283
_cell_length_a     6.93825
_cell_length_b     6.93825
_cell_length_c     4.25658
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       177.45626
_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 0.00000 0.40755 0.50000 1.00000
  Y2 Y 0.59245 0.59245 0.50000 1.00000
  Y3 Y 0.40755 0.00000 0.50000 1.00000
  Al1 Al 0.76947 0.00000 0.00000 1.00000
  Al2 Al 0.23053 0.23053 0.00000 1.00000
  Al3 Al 0.00000 0.76947 0.00000 1.00000
  Ga1 Ga 0.33333 0.66667 0.00000 1.00000
  Ga2 Ga 0.66667 0.33333 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
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