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PrDyPd

Alexandria ALEX

Alex-ID: agm005669083 · Space group: P2_1/c (#14)

Basic Information

Formula
PrDyPd
Alex-ID
agm005669083
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
333.80
ų
Cell a
6.4482
Å
Cell b
8.6992
Å
Cell c
7.2945
Å
α angle
125.33
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrDyPd
Pr
4.00 · 33.3%
Dy
4.00 · 33.3%
Pd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0656
eV/atom
Formation energy
-0.5513
eV/atom
Corrected total energy
-64.9375
eV
Raw total energy
-64.9375
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
11.7631
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7334_spg14

Decomposition

DyPd Pr

Computed at

2023-06-18 05:56:12.800973

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: agm005669083).

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 agm005669083
data_agm005669083
_cell_length_a     6.44816
_cell_length_b     8.69924
_cell_length_c     7.29451
_cell_angle_alpha  125.33446
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       333.80402
_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
  Pr1 Pr 0.36509 0.13581 0.77367 1.00000
  Pr2 Pr 0.63491 0.86419 0.22633 1.00000
  Pr3 Pr 0.86509 0.36419 0.72633 1.00000
  Pr4 Pr 0.13491 0.63581 0.27367 1.00000
  Dy1 Dy 0.84146 0.20309 0.12783 1.00000
  Dy2 Dy 0.65854 0.70309 0.62783 1.00000
  Dy3 Dy 0.15854 0.79691 0.87217 1.00000
  Dy4 Dy 0.34146 0.29691 0.37217 1.00000
  Pd1 Pd 0.40465 0.51772 0.83733 1.00000
  Pd2 Pd 0.59535 0.48228 0.16267 1.00000
  Pd3 Pd 0.09535 0.01772 0.33733 1.00000
  Pd4 Pd 0.90465 0.98228 0.66267 1.00000
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