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Pd5Pt6

Alexandria ALEX

Alex-ID: agm040142227 · Space group: P-1 (#2)

Basic Information

Formula
Pd5Pt6
Alex-ID
agm040142227
Elements
2
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
170.41
ų
Cell a
4.8450
Å
Cell b
6.2599
Å
Cell c
6.2594
Å
α angle
107.47
°
β angle
105.10
°
γ angle
97.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd5Pt6
Pd
5.00 · 45.5%
Pt
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0390
eV/atom
Formation energy
-0.0012
eV/atom
Corrected total energy
-62.5050
eV
Raw total energy
-62.5050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
25.9009
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A5B6_118_spg12

Decomposition

Pd3Pt2 Pd2Pt3

Computed at

2024-10-01 20:05:54.794655

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: agm040142227).

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 agm040142227
data_agm040142227
_cell_length_a     4.84502
_cell_length_b     6.25986
_cell_length_c     6.25936
_cell_angle_alpha  107.47165
_cell_angle_beta   105.09659
_cell_angle_gamma  97.32916
_cell_volume       170.41379
_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 0.54706 0.91009 0.18373 1.00000
  Pd2 Pd 0.45294 0.08991 0.81627 1.00000
  Pd3 Pd 0.00000 0.00000 0.00000 1.00000
  Pd4 Pd 0.63639 0.72648 0.54788 1.00000
  Pd5 Pd 0.36361 0.27352 0.45212 1.00000
  Pt1 Pt 0.91000 0.18220 0.63239 1.00000
  Pt2 Pt 0.81649 0.36261 0.27060 1.00000
  Pt3 Pt 0.09000 0.81780 0.36761 1.00000
  Pt4 Pt 0.18351 0.63739 0.72940 1.00000
  Pt5 Pt 0.27025 0.45674 0.08839 1.00000
  Pt6 Pt 0.72975 0.54326 0.91161 1.00000
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