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Pr2Cu5Pd12

Alexandria ALEX

Alex-ID: agm005678062 · Space group: R-3m (#166)

Basic Information

Formula
Pr2Cu5Pd12
Alex-ID
agm005678062
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
316.02
ų
Cell a
6.8690
Å
Cell b
6.8690
Å
Cell c
6.8690
Å
α angle
82.28
°
β angle
82.28
°
γ angle
82.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Cu5Pd12
Pr
2.00 · 10.5%
Cu
5.00 · 26.3%
Pd
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0314
eV/atom
Formation energy
-0.3343
eV/atom
Corrected total energy
-99.0341
eV
Raw total energy
-99.0341
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.9171
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_274_spg166

Decomposition

PrCu5Pd7 Pr(CuPd2)4 PrPd3

Computed at

2023-06-23 05:00:37.060698

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: agm005678062).

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 agm005678062
data_agm005678062
_cell_length_a     6.86903
_cell_length_b     6.86903
_cell_length_c     6.86903
_cell_angle_alpha  82.28030
_cell_angle_beta   82.28029
_cell_angle_gamma  82.28029
_cell_volume       316.01758
_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 0.66025 0.66025 0.66025 1.00000
  Pr2 Pr 0.33975 0.33975 0.33975 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
  Cu3 Cu 0.50000 0.00000 0.00000 1.00000
  Cu4 Cu 0.90689 0.90689 0.90689 1.00000
  Cu5 Cu 0.09311 0.09311 0.09311 1.00000
  Pd1 Pd 0.29562 0.70438 1.00000 1.00000
  Pd2 Pd 0.70438 0.00000 0.29562 1.00000
  Pd3 Pd 1.00000 0.29562 0.70438 1.00000
  Pd4 Pd 0.70438 0.29562 0.00000 1.00000
  Pd5 Pd 0.29562 1.00000 0.70438 1.00000
  Pd6 Pd 0.00000 0.70438 0.29562 1.00000
  Pd7 Pd 0.34257 0.34257 0.86089 1.00000
  Pd8 Pd 0.34257 0.86089 0.34257 1.00000
  Pd9 Pd 0.86089 0.34257 0.34257 1.00000
  Pd10 Pd 0.65743 0.13911 0.65743 1.00000
  Pd11 Pd 0.65743 0.65743 0.13911 1.00000
  Pd12 Pd 0.13911 0.65743 0.65743 1.00000
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