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PdPt2

Alexandria ALEX

Alex-ID: agm066076288 · Space group: P-1 (#2)

Basic Information

Formula
PdPt2
Alex-ID
agm066076288
Elements
2
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
186.47
ų
Cell a
5.6014
Å
Cell b
6.2664
Å
Cell c
6.2680
Å
α angle
72.43
°
β angle
63.42
°
γ angle
76.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PdPt2
Pd
4.00 · 33.3%
Pt
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0426
eV/atom
Formation energy
0.0031
eV/atom
Corrected total energy
-69.4381
eV
Raw total energy
-69.4381
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0206
eV
DOS at Fermi level
27.4084
Total magnetisation
0.0024
μB

Additional Information

Prototype ID

AB2_3317_spg1

Decomposition

PdPt4 Pd2Pt3

Computed at

2024-09-25 00:49:40.609733

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: agm066076288).

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 agm066076288
data_agm066076288
_cell_length_a     5.60137
_cell_length_b     6.26645
_cell_length_c     6.26797
_cell_angle_alpha  72.42545
_cell_angle_beta   63.42243
_cell_angle_gamma  76.84959
_cell_volume       186.47264
_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 0.16490 0.66549 0.33609 1.00000
  Pd2 Pd 0.83510 0.33451 0.66391 1.00000
  Pd3 Pd 0.58143 0.33387 0.16913 1.00000
  Pd4 Pd 0.41857 0.66613 0.83087 1.00000
  Pt1 Pt 0.25122 0.00100 0.49662 1.00000
  Pt2 Pt 0.74878 0.99900 0.50338 1.00000
  Pt3 Pt 0.33264 0.33329 0.66916 1.00000
  Pt4 Pt 0.66736 0.66671 0.33084 1.00000
  Pt5 Pt 0.08285 0.33367 0.16397 1.00000
  Pt6 Pt 0.50000 0.00000 0.00000 1.00000
  Pt7 Pt 0.91715 0.66633 0.83603 1.00000
  Pt8 Pt 0.00000 0.00000 0.00000 1.00000
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