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PrCd3Pd

Alexandria ALEX

Alex-ID: agm013190871 · Space group: Pm-3m (#221)

Basic Information

Formula
PrCd3Pd
Alex-ID
agm013190871
Elements
3
Sites
15
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
347.60
ų
Cell a
7.0312
Å
Cell b
7.0312
Å
Cell c
7.0312
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrCd3Pd
Pr
3.00 · 20.0%
Cd
9.00 · 60.0%
Pd
3.00 · 20.0%

Energy & Stability

Energy above hull
0.0564
eV/atom
Formation energy
-0.3894
eV/atom
Corrected total energy
-44.0832
eV
Raw total energy
-44.0832
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9032
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_186_spg221

Decomposition

Pr(Cd10Pd)2 Pr11Cd45 PrCd2Pd

Computed at

2024-06-01 05:02:23.346057

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: agm013190871).

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 agm013190871
data_agm013190871
_cell_length_a     7.03116
_cell_length_b     7.03116
_cell_length_c     7.03116
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       347.60050
_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 0.50000 0.00000 0.00000 1.00000
  Pr2 Pr 0.00000 0.50000 0.00000 1.00000
  Pr3 Pr 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.71341 0.71341 0.71341 1.00000
  Cd3 Cd 0.28659 0.28659 0.71341 1.00000
  Cd4 Cd 0.28659 0.71341 0.28659 1.00000
  Cd5 Cd 0.71341 0.28659 0.28659 1.00000
  Cd6 Cd 0.71341 0.71341 0.28659 1.00000
  Cd7 Cd 0.28659 0.28659 0.28659 1.00000
  Cd8 Cd 0.71341 0.28659 0.71341 1.00000
  Cd9 Cd 0.28659 0.71341 0.71341 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  Pd2 Pd 0.50000 0.00000 0.50000 1.00000
  Pd3 Pd 0.50000 0.50000 0.00000 1.00000
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