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Dy4CuPd2

Alexandria ALEX

Alex-ID: agm005992195 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Dy4CuPd2
Alex-ID
agm005992195
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
167.82
ų
Cell a
4.8991
Å
Cell b
6.0177
Å
Cell c
6.0177
Å
α angle
108.92
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4CuPd2
Pd
2.00 · 28.6%
Cu
1.00 · 14.3%
Dy
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1019
eV/atom
Formation energy
-0.5014
eV/atom
Corrected total energy
-36.4701
eV
Raw total energy
-36.4701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6235
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_422_spg38

Decomposition

Dy2CuPd Dy3Pd DyPd

Computed at

2023-09-16 11:41:23

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: agm005992195).

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 agm005992195
data_agm005992195
_cell_length_a     4.89913
_cell_length_b     6.01770
_cell_length_c     6.01770
_cell_angle_alpha  108.92292
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       167.82273
_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
  Pd1 Pd 0.00000 0.74776 0.25224 1.00000
  Pd2 Pd 0.00000 0.25224 0.74776 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.00000 0.75057 0.75057 1.00000
  Dy2 Dy 0.00000 0.24943 0.24943 1.00000
  Dy3 Dy 0.50000 0.00000 0.50000 1.00000
  Dy4 Dy 0.50000 0.50000 0.00000 1.00000
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