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Dy2(PdAu)5

Alexandria ALEX

Alex-ID: agm005652332 · Space group: C2/m (#12)

Basic Information

Formula
Dy2(PdAu)5
Alex-ID
agm005652332
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
228.52
ų
Cell a
4.6327
Å
Cell b
7.1469
Å
Cell c
8.9158
Å
α angle
55.30
°
β angle
74.94
°
γ angle
71.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2(PdAu)5
Dy
2.00 · 16.7%
Pd
5.00 · 41.7%
Au
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0995
eV/atom
Formation energy
-0.5081
eV/atom
Corrected total energy
-57.6554
eV
Raw total energy
-57.6554
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6148
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_29_spg12

Decomposition

PdAu17 DyAu4 Dy2Pd5Au

Computed at

2023-06-19 05:05:19.156600

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: agm005652332).

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 agm005652332
data_agm005652332
_cell_length_a     4.63274
_cell_length_b     7.14686
_cell_length_c     8.91583
_cell_angle_alpha  55.30092
_cell_angle_beta   74.94156
_cell_angle_gamma  71.08831
_cell_volume       228.51947
_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 0.85680 0.50953 0.77687 1.00000
  Dy2 Dy 0.14320 0.49047 0.22313 1.00000
  Pd1 Pd 0.92572 0.76112 0.38744 1.00000
  Pd2 Pd 0.21786 0.75467 0.80961 1.00000
  Pd3 Pd 0.78214 0.24533 0.19039 1.00000
  Pd4 Pd 0.07428 0.23888 0.61256 1.00000
  Pd5 Pd 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
  Au2 Au 0.38259 0.21716 0.01765 1.00000
  Au3 Au 0.30665 0.96662 0.42008 1.00000
  Au4 Au 0.69335 0.03338 0.57992 1.00000
  Au5 Au 0.61741 0.78284 0.98235 1.00000
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