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Y3Al3Ga8

Alexandria ALEX

Alex-ID: agm005680129 · Space group: Immm (#71)

Basic Information

Formula
Y3Al3Ga8
Alex-ID
agm005680129
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
268.79
ų
Cell a
4.2004
Å
Cell b
8.4238
Å
Cell c
8.4238
Å
α angle
71.36
°
β angle
75.56
°
γ angle
75.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Al3Ga8
Y
3.00 · 21.4%
Al
3.00 · 21.4%
Ga
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0232
eV/atom
Formation energy
-0.4285
eV/atom
Corrected total energy
-60.8600
eV
Raw total energy
-60.8600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0590
eV
DOS at Fermi level
3.4858
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

YAl3 Al19Ga YGa3

Computed at

2023-06-29 09:27:27.859201

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: agm005680129).

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 agm005680129
data_agm005680129
_cell_length_a     4.20037
_cell_length_b     8.42377
_cell_length_c     8.42377
_cell_angle_alpha  71.36198
_cell_angle_beta   75.56293
_cell_angle_gamma  75.56293
_cell_volume       268.79411
_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 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.81628 0.18372 0.18372 1.00000
  Y3 Y 0.18372 0.81628 0.81628 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.78581 0.21419 1.00000
  Al3 Al 1.00000 0.21419 0.78581 1.00000
  Ga1 Ga 0.63747 0.08387 0.64120 1.00000
  Ga2 Ga 0.36253 0.91613 0.35880 1.00000
  Ga3 Ga 0.63747 0.64120 0.08387 1.00000
  Ga4 Ga 0.36253 0.35880 0.91613 1.00000
  Ga5 Ga 0.83462 0.79383 0.53694 1.00000
  Ga6 Ga 0.16538 0.20617 0.46306 1.00000
  Ga7 Ga 0.83462 0.53694 0.79383 1.00000
  Ga8 Ga 0.16538 0.46306 0.20617 1.00000
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