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Pr2CuPd2Pt5

Alexandria ALEX

Alex-ID: agm005131840 · Space group: P4/mbm (#127)

Basic Information

Formula
Pr2CuPd2Pt5
Alex-ID
agm005131840
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
375.34
ų
Cell a
4.1422
Å
Cell b
9.5192
Å
Cell c
9.5192
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2CuPd2Pt5
Pr
4.00 · 20.0%
Cu
2.00 · 10.0%
Pd
4.00 · 20.0%
Pt
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1368
eV/atom
Formation energy
-0.5760
eV/atom
Corrected total energy
-120.6282
eV
Raw total energy
-120.6282
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.3573
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Cu2Pd PrPd2Pt3 PrPdPt4 Pr3Pd2Pt7

Computed at

2022-07-14 18:43:26.156003

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: agm005131840).

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 agm005131840
data_agm005131840
_cell_length_a     4.14217
_cell_length_b     9.51919
_cell_length_c     9.51919
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       375.34218
_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 0.67537 0.17537 1.00000
  Pr2 Pr 0.00000 0.32463 0.82463 1.00000
  Pr3 Pr 0.00000 0.17537 0.32463 1.00000
  Pr4 Pr 0.00000 0.82463 0.67537 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.00000 0.12440 0.62440 1.00000
  Pd2 Pd 0.00000 0.87560 0.37560 1.00000
  Pd3 Pd 0.00000 0.62440 0.87560 1.00000
  Pd4 Pd 0.00000 0.37560 0.12440 1.00000
  Pt1 Pt 0.50000 0.19809 0.05645 1.00000
  Pt2 Pt 0.50000 0.80191 0.94355 1.00000
  Pt3 Pt 0.50000 0.05645 0.80191 1.00000
  Pt4 Pt 0.50000 0.69809 0.44355 1.00000
  Pt5 Pt 0.50000 0.94355 0.19809 1.00000
  Pt6 Pt 0.50000 0.30191 0.55645 1.00000
  Pt7 Pt 0.50000 0.55645 0.69809 1.00000
  Pt8 Pt 0.50000 0.44355 0.30191 1.00000
  Pt9 Pt 0.50000 0.50000 0.00000 1.00000
  Pt10 Pt 0.50000 0.00000 0.50000 1.00000
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