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DyCu4HPd

Alexandria ALEX

Alex-ID: agm073030239 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
DyCu4HPd
Alex-ID
agm073030239
Elements
4
Sites
7
Space group
F-43m (#216)
Crystal system
cubic
Volume
93.90
ų
Cell a
5.1018
Å
Cell b
5.1018
Å
Cell c
5.1018
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyCu4HPd
Dy
1.00 · 14.3%
Cu
4.00 · 57.1%
H
1.00 · 14.3%
Pd
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1735
eV/atom
Formation energy
-0.1963
eV/atom
Corrected total energy
-31.0501
eV
Raw total energy
-31.0501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0008
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_976_spg216

Decomposition

DyCu4Pd DyH2 Dy2CuPd5 Cu

Computed at

2024-10-29 00:46:48

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: agm073030239).

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 agm073030239
data_agm073030239
_cell_length_a     5.10177
_cell_length_b     5.10177
_cell_length_c     5.10177
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       93.89599
_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 0.75000 0.75000 0.75000 1.00000
  Cu1 Cu 0.36883 0.36883 0.89351 1.00000
  Cu2 Cu 0.36883 0.89351 0.36883 1.00000
  Cu3 Cu 0.36883 0.36883 0.36883 1.00000
  Cu4 Cu 0.89351 0.36883 0.36883 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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