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PdPt8

Alexandria ALEX

Alex-ID: agm007906005 · Space group: Immm (#71)

Basic Information

Formula
PdPt8
Alex-ID
agm007906005
Elements
2
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
140.44
ų
Cell a
7.4150
Å
Cell b
7.4150
Å
Cell c
7.4150
Å
α angle
158.17
°
β angle
110.83
°
γ angle
73.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PdPt8
Pd
1.00 · 11.1%
Pt
8.00 · 88.9%

Energy & Stability

Energy above hull
0.0396
eV/atom
Formation energy
0.0209
eV/atom
Corrected total energy
-53.7089
eV
Raw total energy
-53.7089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
20.4554
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

AB8_68_spg71

Decomposition

PdPt4 Pt

Computed at

2024-04-23 17:13:53.086131

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: agm007906005).

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 agm007906005
data_agm007906005
_cell_length_a     7.41497
_cell_length_b     7.41497
_cell_length_c     7.41497
_cell_angle_alpha  158.16928
_cell_angle_beta   110.83227
_cell_angle_gamma  73.50570
_cell_volume       140.43608
_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 0.50000 0.00000 0.50000 1.00000
  Pt1 Pt 0.83247 0.66626 0.16621 1.00000
  Pt2 Pt 0.16753 0.33374 0.83379 1.00000
  Pt3 Pt 0.83300 0.33300 0.50000 1.00000
  Pt4 Pt 0.50005 0.66626 0.83379 1.00000
  Pt5 Pt 0.16782 0.00000 0.16782 1.00000
  Pt6 Pt 0.49995 0.33374 0.16621 1.00000
  Pt7 Pt 0.16700 0.66700 0.50000 1.00000
  Pt8 Pt 0.83218 0.00000 0.83218 1.00000
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