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Y2AlGa3

Alexandria ALEX

Alex-ID: agm017257145 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Y2AlGa3
Alex-ID
agm017257145
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
251.33
ų
Cell a
4.3199
Å
Cell b
4.3199
Å
Cell c
15.5508
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2AlGa3
Y
4.00 · 33.3%
Al
2.00 · 16.7%
Ga
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-0.6306
eV/atom
Corrected total energy
-59.0865
eV
Raw total energy
-59.0865
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1530
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_565_spg194

Decomposition

YAl2 YGa2

Computed at

2025-02-22 00:46:23

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: agm017257145).

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 agm017257145
data_agm017257145
_cell_length_a     4.31994
_cell_length_b     4.31994
_cell_length_c     15.55077
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       251.32623
_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 0.00000 0.62492 1.00000
  Y2 Y 0.00000 0.00000 0.37508 1.00000
  Y3 Y 0.00000 0.00000 0.12492 1.00000
  Y4 Y 0.00000 0.00000 0.87508 1.00000
  Al1 Al 0.66667 0.33333 0.75000 1.00000
  Al2 Al 0.33333 0.66667 0.25000 1.00000
  Ga1 Ga 0.66667 0.33333 0.25000 1.00000
  Ga2 Ga 0.33333 0.66667 0.75000 1.00000
  Ga3 Ga 0.66667 0.33333 0.51652 1.00000
  Ga4 Ga 0.33333 0.66667 0.48348 1.00000
  Ga5 Ga 0.33333 0.66667 0.01652 1.00000
  Ga6 Ga 0.66667 0.33333 0.98348 1.00000
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