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PrY3Pd4

Alexandria ALEX

Alex-ID: agm048438170 · Space group: Cm (#8)

Basic Information

Formula
PrY3Pd4
Alex-ID
agm048438170
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
186.17
ų
Cell a
5.9740
Å
Cell b
5.9740
Å
Cell c
5.6508
Å
α angle
77.80
°
β angle
77.80
°
γ angle
101.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrY3Pd4
Pr
1.00 · 12.5%
Y
3.00 · 37.5%
Pd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-0.8706
eV/atom
Corrected total energy
-51.9094
eV
Raw total energy
-51.9094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0424
eV
DOS at Fermi level
5.7330
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_9_spg5

Decomposition

YPd PrPd

Computed at

2024-11-09 07:32:56.379451

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: agm048438170).

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 agm048438170
data_agm048438170
_cell_length_a     5.97397
_cell_length_b     5.97397
_cell_length_c     5.65080
_cell_angle_alpha  77.79751
_cell_angle_beta   77.79751
_cell_angle_gamma  101.60772
_cell_volume       186.16717
_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 0.31712 0.31712 0.96995 1.00000
  Y1 Y 0.81618 0.81618 0.97614 1.00000
  Y2 Y 0.92999 0.42843 0.52314 1.00000
  Y3 Y 0.42843 0.92999 0.52314 1.00000
  Pd1 Pd 0.28826 0.79051 0.08101 1.00000
  Pd2 Pd 0.79051 0.28826 0.08101 1.00000
  Pd3 Pd 0.94812 0.94812 0.42894 1.00000
  Pd4 Pd 0.46127 0.46127 0.41453 1.00000
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