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Y6Al2Pd

Alexandria ALEX

Alex-ID: agm005800599 · Space group: Immm (#71)

Basic Information

Formula
Y6Al2Pd
Alex-ID
agm005800599
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
483.42
ų
Cell a
8.5649
Å
Cell b
8.5649
Å
Cell c
8.5649
Å
α angle
109.90
°
β angle
110.49
°
γ angle
108.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Al2Pd
Y
12.00 · 66.7%
Al
4.00 · 22.2%
Pd
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0707
eV/atom
Formation energy
-0.3553
eV/atom
Corrected total energy
-109.3194
eV
Raw total energy
-109.3194
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0179
eV
DOS at Fermi level
14.1889
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Y4AlPd Y2Al

Computed at

2023-07-06 10:25:41.221140

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: agm005800599).

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 agm005800599
data_agm005800599
_cell_length_a     8.56488
_cell_length_b     8.56488
_cell_length_c     8.56488
_cell_angle_alpha  109.90469
_cell_angle_beta   110.48732
_cell_angle_gamma  108.03173
_cell_volume       483.42120
_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 0.57023 0.74286 0.82737 1.00000
  Y2 Y 0.42978 0.25714 0.17263 1.00000
  Y3 Y 0.08451 0.25715 0.82737 1.00000
  Y4 Y 0.91549 0.74286 0.17263 1.00000
  Y5 Y 0.81061 0.73823 0.54884 1.00000
  Y6 Y 0.18939 0.26177 0.45116 1.00000
  Y7 Y 0.18939 0.73823 0.92762 1.00000
  Y8 Y 0.81061 0.26177 0.07238 1.00000
  Y9 Y 0.71621 0.38800 0.67179 1.00000
  Y10 Y 0.28379 0.61200 0.32821 1.00000
  Y11 Y 0.28379 0.95557 0.67179 1.00000
  Y12 Y 0.71621 0.04443 0.32821 1.00000
  Al1 Al 0.50000 0.36938 0.86938 1.00000
  Al2 Al 0.50000 0.63062 0.13062 1.00000
  Al3 Al 0.63694 0.00000 0.63694 1.00000
  Al4 Al 0.36306 0.00000 0.36306 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  Pd2 Pd 0.99999 0.99999 0.00000 1.00000
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