Navigation

HEAS Data Platform · Materials Science Database

Dy3(PPd)4

Alexandria ALEX

Alex-ID: agm003379337 · Space group: Immm (#71)

Basic Information

Formula
Dy3(PPd)4
Alex-ID
agm003379337
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
191.45
ų
Cell a
4.0619
Å
Cell b
6.9629
Å
Cell c
7.8783
Å
α angle
116.23
°
β angle
104.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3(PPd)4
Dy
3.00 · 27.3%
P
4.00 · 36.4%
Pd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0208
eV/atom
Formation energy
-1.0991
eV/atom
Corrected total energy
-68.3126
eV
Raw total energy
-68.3126
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7756
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

DyPPd Dy6P13Pd20 P2Pd

Computed at

2022-02-09 05:36:51.474430

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: agm003379337).

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 agm003379337
data_agm003379337
_cell_length_a     4.06189
_cell_length_b     6.96290
_cell_length_c     7.87830
_cell_angle_alpha  116.22543
_cell_angle_beta   104.93896
_cell_angle_gamma  90.00000
_cell_volume       191.45084
_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 0.12668 0.12668 0.25335 1.00000
  Dy2 Dy 0.87332 0.87332 0.74665 1.00000
  Dy3 Dy 0.00000 0.50000 0.00000 1.00000
  P1 P 0.21672 0.71672 0.43344 1.00000
  P2 P 0.78328 0.28328 0.56656 1.00000
  P3 P 0.50000 0.81132 1.00000 1.00000
  P4 P 0.50000 0.18868 0.00000 1.00000
  Pd1 Pd 0.33046 0.13139 0.66092 1.00000
  Pd2 Pd 0.66954 0.47047 0.33908 1.00000
  Pd3 Pd 0.66954 0.86861 0.33908 1.00000
  Pd4 Pd 0.33046 0.52953 0.66092 1.00000
Get direct link