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Dy2AlPd3

Alexandria ALEX

Alex-ID: agm005686174 · Space group: R-3m (#166)

Basic Information

Formula
Dy2AlPd3
Alex-ID
agm005686174
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
113.77
ų
Cell a
5.2788
Å
Cell b
5.2788
Å
Cell c
5.2788
Å
α angle
64.27
°
β angle
64.27
°
γ angle
64.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2AlPd3
Dy
2.00 · 33.3%
Al
1.00 · 16.7%
Pd
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0547
eV/atom
Formation energy
-0.8810
eV/atom
Corrected total energy
-33.8173
eV
Raw total energy
-33.8173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8673
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

DyAlPd2 DyPd

Computed at

2023-08-07 03:51:06.985270

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: agm005686174).

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 agm005686174
data_agm005686174
_cell_length_a     5.27876
_cell_length_b     5.27876
_cell_length_c     5.27876
_cell_angle_alpha  64.26806
_cell_angle_beta   64.26807
_cell_angle_gamma  64.26806
_cell_volume       113.76670
_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
  Dy1 Dy 0.37128 0.37128 0.37128 1.00000
  Dy2 Dy 0.62872 0.62872 0.62872 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.50000 0.00000 0.00000 1.00000
  Pd3 Pd 0.00000 0.50000 0.00000 1.00000
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