Navigation

HEAS Data Platform · Materials Science Database

Y2AlGaGe

Alexandria ALEX

Alex-ID: agm005000548 · Space group: Pmmn (#59)

Basic Information

Formula
Y2AlGaGe
Alex-ID
agm005000548
Elements
4
Sites
10
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
234.08
ų
Cell a
4.2956
Å
Cell b
7.5202
Å
Cell c
7.2463
Å
α angle
90.05
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2AlGaGe
Y
4.00 · 40.0%
Al
2.00 · 20.0%
Ga
2.00 · 20.0%
Ge
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0957
eV/atom
Formation energy
-0.6221
eV/atom
Corrected total energy
-54.8579
eV
Raw total energy
-54.8579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0481
eV
DOS at Fermi level
3.0974
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1543_spg11

Decomposition

YGa2 YAl2 YGe

Computed at

2022-07-03 21:20:10.978721

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: agm005000548).

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 agm005000548
data_agm005000548
_cell_length_a     4.29555
_cell_length_b     7.52017
_cell_length_c     7.24625
_cell_angle_alpha  90.04579
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       234.07789
_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 0.75000 0.77449 0.49805 1.00000
  Y2 Y 0.75000 0.77328 0.00214 1.00000
  Y3 Y 0.25000 0.22551 0.50195 1.00000
  Y4 Y 0.25000 0.22672 0.99786 1.00000
  Al1 Al 0.25000 0.58354 0.74882 1.00000
  Al2 Al 0.75000 0.41646 0.25118 1.00000
  Ga1 Ga 0.25000 0.59772 0.25058 1.00000
  Ga2 Ga 0.75000 0.40228 0.74942 1.00000
  Ge1 Ge 0.25000 0.91506 0.75053 1.00000
  Ge2 Ge 0.75000 0.08494 0.24947 1.00000
Get direct link