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Y2Al2Pd3

Alexandria ALEX

Alex-ID: agm010089116 · Space group: Cmcm (#63)

Basic Information

Formula
Y2Al2Pd3
Alex-ID
agm010089116
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
278.80
ų
Cell a
9.6712
Å
Cell b
9.6712
Å
Cell c
7.2666
Å
α angle
90.00
°
β angle
90.00
°
γ angle
155.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Al2Pd3
Y
4.00 · 28.6%
Al
4.00 · 28.6%
Pd
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0596
eV/atom
Formation energy
-0.8543
eV/atom
Corrected total energy
-83.9516
eV
Raw total energy
-83.9516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0338
eV
DOS at Fermi level
7.3307
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_44_spg63

Decomposition

YAlPd2 YAlPd

Computed at

2024-05-28 06:04:36.986950

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: agm010089116).

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 agm010089116
data_agm010089116
_cell_length_a     9.67115
_cell_length_b     9.67115
_cell_length_c     7.26663
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  155.78195
_cell_volume       278.80203
_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 0.14685 0.85315 0.25000 1.00000
  Y2 Y 0.85315 0.14685 0.75000 1.00000
  Y3 Y 0.93915 0.06085 0.25000 1.00000
  Y4 Y 0.06085 0.93915 0.75000 1.00000
  Al1 Al 0.69514 0.30486 0.94547 1.00000
  Al2 Al 0.30486 0.69514 0.05453 1.00000
  Al3 Al 0.30486 0.69514 0.44547 1.00000
  Al4 Al 0.69514 0.30486 0.55453 1.00000
  Pd1 Pd 0.22735 0.77265 0.75000 1.00000
  Pd2 Pd 0.77265 0.22735 0.25000 1.00000
  Pd3 Pd 0.56637 0.43363 0.44547 1.00000
  Pd4 Pd 0.43363 0.56637 0.55453 1.00000
  Pd5 Pd 0.43363 0.56637 0.94547 1.00000
  Pd6 Pd 0.56637 0.43363 0.05453 1.00000
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