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PdPt

Alexandria ALEX

Alex-ID: agm066442155 · Space group: C2/m (#12)

Basic Information

Formula
PdPt
Alex-ID
agm066442155
Elements
2
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
154.67
ų
Cell a
7.3949
Å
Cell b
7.3949
Å
Cell c
5.6245
Å
α angle
79.11
°
β angle
79.11
°
γ angle
30.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PdPt
Pd
5.00 · 50.0%
Pt
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0364
eV/atom
Formation energy
-0.0019
eV/atom
Corrected total energy
-56.4233
eV
Raw total energy
-56.4233
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
23.4054
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB_1761_spg5

Decomposition

Pd3Pt2 Pd2Pt3

Computed at

2024-10-01 20:28:42.788290

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: agm066442155).

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 agm066442155
data_agm066442155
_cell_length_a     7.39491
_cell_length_b     7.39491
_cell_length_c     5.62450
_cell_angle_alpha  79.11090
_cell_angle_beta   79.11090
_cell_angle_gamma  30.85041
_cell_volume       154.66539
_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 0.30076 0.30076 0.59520 1.00000
  Pd2 Pd 0.09998 0.09998 0.20569 1.00000
  Pd3 Pd 0.90002 0.90002 0.79431 1.00000
  Pd4 Pd 0.50000 0.50000 0.50000 1.00000
  Pd5 Pd 0.69924 0.69924 0.40480 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.70048 0.70048 0.90328 1.00000
  Pt3 Pt 0.10020 0.10020 0.70785 1.00000
  Pt4 Pt 0.29952 0.29952 0.09672 1.00000
  Pt5 Pt 0.89980 0.89980 0.29215 1.00000
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