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Pr3(Pd2Au)2

Alexandria ALEX

Alex-ID: agm005647997 · Space group: C2/c (#15)

Basic Information

Formula
Pr3(Pd2Au)2
Alex-ID
agm005647997
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
418.82
ų
Cell a
7.2342
Å
Cell b
7.7541
Å
Cell c
7.7541
Å
α angle
84.34
°
β angle
79.21
°
γ angle
79.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(Pd2Au)2
Pr
6.00 · 33.3%
Pd
8.00 · 44.4%
Au
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1413
eV/atom
Formation energy
-0.6536
eV/atom
Corrected total energy
-95.1212
eV
Raw total energy
-95.1212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5548
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_436_spg15

Decomposition

PrPdAu Pr3Pd5 Pr2Pd5Au

Computed at

2023-06-27 21:55:27.809177

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: agm005647997).

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 agm005647997
data_agm005647997
_cell_length_a     7.23416
_cell_length_b     7.75413
_cell_length_c     7.75413
_cell_angle_alpha  84.33888
_cell_angle_beta   79.21438
_cell_angle_gamma  79.21437
_cell_volume       418.81963
_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 0.86381 0.02300 0.26280 1.00000
  Pr2 Pr 0.63619 0.73720 0.97700 1.00000
  Pr3 Pr 0.13619 0.97700 0.73720 1.00000
  Pr4 Pr 0.36381 0.26280 0.02300 1.00000
  Pr5 Pr 0.25000 0.58814 0.41186 1.00000
  Pr6 Pr 0.75000 0.41186 0.58814 1.00000
  Pd1 Pd 0.32984 0.94368 0.24584 1.00000
  Pd2 Pd 0.17016 0.75416 0.05632 1.00000
  Pd3 Pd 0.67016 0.05632 0.75416 1.00000
  Pd4 Pd 0.82984 0.24584 0.94368 1.00000
  Pd5 Pd 0.10328 0.22911 0.40378 1.00000
  Pd6 Pd 0.39672 0.59622 0.77089 1.00000
  Pd7 Pd 0.89672 0.77089 0.59622 1.00000
  Pd8 Pd 0.60328 0.40378 0.22911 1.00000
  Au1 Au 0.45262 0.18675 0.50011 1.00000
  Au2 Au 0.04738 0.49989 0.81325 1.00000
  Au3 Au 0.54738 0.81325 0.49989 1.00000
  Au4 Au 0.95262 0.50011 0.18675 1.00000
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