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Pr2(PdPt)5

Alexandria ALEX

Alex-ID: agm003372972 · Space group: Pmmm (#47)

Basic Information

Formula
Pr2(PdPt)5
Alex-ID
agm003372972
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
226.09
ų
Cell a
4.4520
Å
Cell b
5.4227
Å
Cell c
9.3649
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2(PdPt)5
Pr
2.00 · 16.7%
Pd
5.00 · 41.7%
Pt
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0356
eV/atom
Formation energy
-0.5889
eV/atom
Corrected total energy
-73.0392
eV
Raw total energy
-73.0392
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
10.6020
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B5C5_3_spg47

Decomposition

Pr2(PdPt)5

Computed at

2022-02-08 20:37:19.747499

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: agm003372972).

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 agm003372972
data_agm003372972
_cell_length_a     4.45199
_cell_length_b     5.42270
_cell_length_c     9.36493
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       226.08647
_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 0.00000 0.50000 0.00000 1.00000
  Pr2 Pr 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pd2 Pd 0.50000 0.74934 0.24959 1.00000
  Pd3 Pd 0.50000 0.25066 0.75041 1.00000
  Pd4 Pd 0.50000 0.25066 0.24959 1.00000
  Pd5 Pd 0.50000 0.74934 0.75041 1.00000
  Pt1 Pt 0.00000 0.50000 0.33430 1.00000
  Pt2 Pt 0.00000 0.00000 0.83539 1.00000
  Pt3 Pt 0.00000 0.00000 0.16461 1.00000
  Pt4 Pt 0.00000 0.50000 0.66570 1.00000
  Pt5 Pt 0.50000 0.00000 0.00000 1.00000
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