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Dy3(Pd2Au)2

Alexandria ALEX

Alex-ID: agm005686745 · Space group: C2/c (#15)

Basic Information

Formula
Dy3(Pd2Au)2
Alex-ID
agm005686745
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
355.41
ų
Cell a
5.2089
Å
Cell b
8.5524
Å
Cell c
8.5524
Å
α angle
71.56
°
β angle
81.52
°
γ angle
81.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3(Pd2Au)2
Dy
6.00 · 33.3%
Pd
8.00 · 44.4%
Au
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0714
eV/atom
Formation energy
-0.8357
eV/atom
Corrected total energy
-97.3173
eV
Raw total energy
-97.3173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0216
eV
DOS at Fermi level
7.7963
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_295_spg15

Decomposition

DyAu2 Dy3Pd5 Dy2Pd5Au

Computed at

2023-06-27 21:31:53.062658

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: agm005686745).

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 agm005686745
data_agm005686745
_cell_length_a     5.20891
_cell_length_b     8.55240
_cell_length_c     8.55240
_cell_angle_alpha  71.56152
_cell_angle_beta   81.51503
_cell_angle_gamma  81.51500
_cell_volume       355.41074
_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 0.08685 0.95518 0.71286 1.00000
  Dy2 Dy 0.41315 0.28714 0.04483 1.00000
  Dy3 Dy 0.91315 0.04482 0.28714 1.00000
  Dy4 Dy 0.58685 0.71286 0.95517 1.00000
  Dy5 Dy 0.25000 0.36768 0.63232 1.00000
  Dy6 Dy 0.75000 0.63232 0.36768 1.00000
  Pd1 Pd 0.53250 0.06663 0.82204 1.00000
  Pd2 Pd 0.96750 0.17796 0.93337 1.00000
  Pd3 Pd 0.46750 0.93337 0.17796 1.00000
  Pd4 Pd 0.03250 0.82204 0.06663 1.00000
  Pd5 Pd 0.64053 0.84966 0.59209 1.00000
  Pd6 Pd 0.85947 0.40791 0.15034 1.00000
  Pd7 Pd 0.35947 0.15034 0.40791 1.00000
  Pd8 Pd 0.14053 0.59209 0.84966 1.00000
  Au1 Au 0.20074 0.73841 0.48956 1.00000
  Au2 Au 0.29926 0.51044 0.26159 1.00000
  Au3 Au 0.79926 0.26159 0.51044 1.00000
  Au4 Au 0.70074 0.48956 0.73841 1.00000
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