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DyPdAu

Alexandria ALEX

Alex-ID: agm005606966 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
DyPdAu
Alex-ID
agm005606966
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
121.39
ų
Cell a
4.9219
Å
Cell b
4.9219
Å
Cell c
5.6967
Å
α angle
90.00
°
β angle
90.00
°
γ angle
118.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyPdAu
Dy
2.00 · 33.3%
Pd
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0819
eV/atom
Formation energy
-0.8145
eV/atom
Corrected total energy
-31.0349
eV
Raw total energy
-31.0349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
2.7277
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_3_spg194

Decomposition

Dy3Pd5 DyAu2 Dy2Pd5Au

Computed at

2023-06-18 04:52:52.908756

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: agm005606966).

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 agm005606966
data_agm005606966
_cell_length_a     4.92191
_cell_length_b     4.92191
_cell_length_c     5.69675
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  118.40529
_cell_volume       121.38960
_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 0.66159 0.33841 0.75000 1.00000
  Dy2 Dy 0.33841 0.66159 0.25000 1.00000
  Pd1 Pd 0.67926 0.32074 0.25000 1.00000
  Pd2 Pd 0.32074 0.67926 0.75000 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
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