Navigation

HEAS Data Platform · Materials Science Database

DyPd4Au7

Alexandria ALEX

Alex-ID: agm006089730 · Space group: P-1 (#2)

Basic Information

Formula
DyPd4Au7
Alex-ID
agm006089730
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
212.32
ų
Cell a
5.8840
Å
Cell b
6.5514
Å
Cell c
9.6848
Å
α angle
62.01
°
β angle
40.55
°
γ angle
64.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyPd4Au7
Dy
1.00 · 8.3%
Pd
4.00 · 33.3%
Au
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0265
eV/atom
Formation energy
-0.3143
eV/atom
Corrected total energy
-52.0887
eV
Raw total energy
-52.0887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0370
eV
DOS at Fermi level
4.3356
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_182_spg2

Decomposition

PdAu17 DyPd4Au3 Dy2Pd5Au

Computed at

2023-08-14 10:54:40.121294

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: agm006089730).

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 agm006089730
data_agm006089730
_cell_length_a     5.88401
_cell_length_b     6.55143
_cell_length_c     9.68477
_cell_angle_alpha  62.01281
_cell_angle_beta   40.55221
_cell_angle_gamma  64.21119
_cell_volume       212.32225
_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 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50915 0.66490 0.32588 1.00000
  Pd2 Pd 0.49085 0.33510 0.67412 1.00000
  Pd3 Pd 0.75079 0.83442 0.66474 1.00000
  Pd4 Pd 0.24921 0.16558 0.33526 1.00000
  Au1 Au 0.74779 0.50417 0.99948 1.00000
  Au2 Au 0.25221 0.49583 0.00052 1.00000
  Au3 Au 0.00015 0.33780 0.66334 1.00000
  Au4 Au 0.99985 0.66220 0.33666 1.00000
  Au5 Au 0.25858 0.82914 0.65341 1.00000
  Au6 Au 0.50000 0.00000 0.00000 1.00000
  Au7 Au 0.74142 0.17086 0.34659 1.00000
Get direct link