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PdPt5

Alexandria ALEX

Alex-ID: agm042481379 · Space group: C2/c (#15)

Basic Information

Formula
PdPt5
Alex-ID
agm042481379
Elements
2
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
186.96
ų
Cell a
4.8512
Å
Cell b
4.8512
Å
Cell c
9.3073
Å
α angle
85.03
°
β angle
85.03
°
γ angle
119.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PdPt5
Pd
2.00 · 16.7%
Pt
10.00 · 83.3%

Energy & Stability

Energy above hull
0.0411
eV/atom
Formation energy
0.0130
eV/atom
Corrected total energy
-71.1101
eV
Raw total energy
-71.1101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
25.3111
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB5_1378_spg194

Decomposition

PdPt4 Pt

Computed at

2024-09-13 12:39:39.323532

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: agm042481379).

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 agm042481379
data_agm042481379
_cell_length_a     4.85119
_cell_length_b     4.85119
_cell_length_c     9.30732
_cell_angle_alpha  85.03103
_cell_angle_beta   85.03103
_cell_angle_gamma  119.92950
_cell_volume       186.96434
_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
  Pd1 Pd 0.58317 0.41683 0.75000 1.00000
  Pd2 Pd 0.41683 0.58317 0.25000 1.00000
  Pt1 Pt 0.16525 0.33265 0.00003 1.00000
  Pt2 Pt 0.25113 0.74887 0.75000 1.00000
  Pt3 Pt 0.74887 0.25113 0.25000 1.00000
  Pt4 Pt 0.83475 0.66735 0.99997 1.00000
  Pt5 Pt 0.00000 0.50000 0.50000 1.00000
  Pt6 Pt 0.50000 0.00000 0.00000 1.00000
  Pt7 Pt 0.66735 0.83475 0.49997 1.00000
  Pt8 Pt 0.08287 0.91713 0.25000 1.00000
  Pt9 Pt 0.91713 0.08287 0.75000 1.00000
  Pt10 Pt 0.33265 0.16525 0.50003 1.00000
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