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DyPaPd6

Alexandria ALEX

Alex-ID: agm069547396 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
DyPaPd6
Alex-ID
agm069547396
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
140.98
ų
Cell a
5.8393
Å
Cell b
5.8393
Å
Cell c
4.1344
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyPaPd6
Dy
1.00 · 12.5%
Pa
1.00 · 12.5%
Pd
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8867
eV/atom
Corrected total energy
-52.3527
eV
Raw total energy
-52.3527
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0227
eV
DOS at Fermi level
2.4552
Total magnetisation
0.2245
μB

Additional Information

Prototype ID

ABC6_39_spg65

Decomposition

DyPaPd6

Computed at

2024-10-01 20:05:34.104121

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: agm069547396).

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 agm069547396
data_agm069547396
_cell_length_a     5.83933
_cell_length_b     5.83933
_cell_length_c     4.13445
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       140.97567
_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 0.00000 0.00000 0.50000 1.00000
  Pa1 Pa 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.25426 0.74574 0.00000 1.00000
  Pd2 Pd 0.74574 0.25426 0.00000 1.00000
  Pd3 Pd 0.74574 0.74574 0.00000 1.00000
  Pd4 Pd 0.25426 0.25426 0.00000 1.00000
  Pd5 Pd 0.50000 0.00000 0.50000 1.00000
  Pd6 Pd 0.00000 0.50000 0.50000 1.00000
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