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Dy2Pd7Au2

Alexandria ALEX

Alex-ID: agm003319002 · Space group: C2/m (#12)

Basic Information

Formula
Dy2Pd7Au2
Alex-ID
agm003319002
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
202.26
ų
Cell a
5.2681
Å
Cell b
6.5608
Å
Cell c
6.5608
Å
α angle
89.36
°
β angle
108.75
°
γ angle
108.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Pd7Au2
Dy
2.00 · 18.2%
Pd
7.00 · 63.6%
Au
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1469
eV/atom
Formation energy
-0.5335
eV/atom
Corrected total energy
-57.9800
eV
Raw total energy
-57.9800
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1156
eV
DOS at Fermi level
3.0315
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_236_spg12

Decomposition

DyPd4Au3 Dy(Pd3Au)2 Dy2Pd5Au

Computed at

2022-01-22 12:09:59.733442

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: agm003319002).

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 agm003319002
data_agm003319002
_cell_length_a     5.26808
_cell_length_b     6.56076
_cell_length_c     6.56076
_cell_angle_alpha  89.35956
_cell_angle_beta   108.74567
_cell_angle_gamma  108.74567
_cell_volume       202.26269
_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 1.00000 0.21834 0.78166 1.00000
  Dy2 Dy 0.00000 0.78166 0.21834 1.00000
  Pd1 Pd 0.66798 0.92720 0.41472 1.00000
  Pd2 Pd 0.33202 0.58528 0.07280 1.00000
  Pd3 Pd 0.33202 0.07280 0.58528 1.00000
  Pd4 Pd 0.66798 0.41472 0.92720 1.00000
  Pd5 Pd 0.50000 0.00000 0.00000 1.00000
  Pd6 Pd 0.37277 0.61863 0.61863 1.00000
  Pd7 Pd 0.62723 0.38137 0.38137 1.00000
  Au1 Au 0.03277 0.27029 0.27029 1.00000
  Au2 Au 0.96723 0.72971 0.72971 1.00000
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