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Pd5Pt2

Alexandria ALEX

Alex-ID: agm007807963 · Space group: I4/mmm (#139)

Basic Information

Formula
Pd5Pt2
Alex-ID
agm007807963
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
108.27
ų
Cell a
13.9838
Å
Cell b
13.9838
Å
Cell c
13.9838
Å
α angle
168.52
°
β angle
168.52
°
γ angle
16.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd5Pt2
Pd
5.00 · 71.4%
Pt
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0353
eV/atom
Formation energy
0.0108
eV/atom
Corrected total energy
-38.0646
eV
Raw total energy
-38.0646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
17.3133
Total magnetisation
1.6970
μB

Additional Information

Prototype ID

A2B5_508_spg71

Decomposition

Pd3Pt2 Pd

Computed at

2024-04-10 12:35:03.100922

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: agm007807963).

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 agm007807963
data_agm007807963
_cell_length_a     13.98379
_cell_length_b     13.98379
_cell_length_c     13.98379
_cell_angle_alpha  168.52225
_cell_angle_beta   168.52225
_cell_angle_gamma  16.25936
_cell_volume       108.26876
_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 0.14268 0.14268 0.00000 1.00000
  Pd2 Pd 0.57130 0.57130 0.00000 1.00000
  Pd3 Pd 0.00000 0.00000 0.00000 1.00000
  Pd4 Pd 0.42870 0.42870 0.00000 1.00000
  Pd5 Pd 0.85732 0.85732 0.00000 1.00000
  Pt1 Pt 0.28590 0.28590 0.00000 1.00000
  Pt2 Pt 0.71410 0.71410 0.00000 1.00000
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