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Pr2YPd3

Alexandria ALEX

Alex-ID: agm050527490 · Space group: P2_1/m (#11)

Basic Information

Formula
Pr2YPd3
Alex-ID
agm050527490
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
291.66
ų
Cell a
5.7488
Å
Cell b
4.6533
Å
Cell c
11.0059
Å
α angle
90.00
°
β angle
97.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2YPd3
Pr
4.00 · 33.3%
Y
2.00 · 16.7%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-0.8191
eV/atom
Corrected total energy
-73.0478
eV
Raw total energy
-73.0478
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1472
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1152_spg11

Decomposition

YPd PrPd

Computed at

2025-04-01 23:29:57

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: agm050527490).

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 agm050527490
data_agm050527490
_cell_length_a     5.74876
_cell_length_b     4.65328
_cell_length_c     11.00588
_cell_angle_alpha  90.00000
_cell_angle_beta   97.84331
_cell_angle_gamma  90.00000
_cell_volume       291.65940
_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 0.40049 0.75000 0.70740 1.00000
  Pr2 Pr 0.59951 0.25000 0.29260 1.00000
  Pr3 Pr 0.25343 0.75000 0.04546 1.00000
  Pr4 Pr 0.74657 0.25000 0.95454 1.00000
  Y1 Y 0.88302 0.25000 0.61794 1.00000
  Y2 Y 0.11698 0.75000 0.38206 1.00000
  Pd1 Pd 0.65274 0.75000 0.47781 1.00000
  Pd2 Pd 0.77533 0.75000 0.14312 1.00000
  Pd3 Pd 0.08597 0.25000 0.20470 1.00000
  Pd4 Pd 0.34726 0.25000 0.52219 1.00000
  Pd5 Pd 0.91403 0.75000 0.79530 1.00000
  Pd6 Pd 0.22467 0.25000 0.85688 1.00000
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