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Pd11Pt

Alexandria ALEX

Alex-ID: agm015865616 · Space group: P-1 (#2)

Basic Information

Formula
Pd11Pt
Alex-ID
agm015865616
Elements
2
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
185.07
ų
Cell a
4.8450
Å
Cell b
6.2372
Å
Cell c
6.8361
Å
α angle
111.18
°
β angle
90.17
°
γ angle
104.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd11Pt
Pd
11.00 · 91.7%
Pt
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
0.0064
eV/atom
Corrected total energy
-63.1322
eV
Raw total energy
-63.1322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
28.9049
Total magnetisation
3.3187
μB

Additional Information

Prototype ID

AB11_35_spg8

Decomposition

Pd3Pt2 Pd

Computed at

2024-11-30 22:56:48.669525

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: agm015865616).

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 agm015865616
data_agm015865616
_cell_length_a     4.84502
_cell_length_b     6.23717
_cell_length_c     6.83613
_cell_angle_alpha  111.17778
_cell_angle_beta   90.16554
_cell_angle_gamma  104.92543
_cell_volume       185.07350
_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 0.83216 0.49871 0.83334 1.00000
  Pd2 Pd 0.08283 0.74931 0.58302 1.00000
  Pd3 Pd 0.66577 0.99785 0.66697 1.00000
  Pd4 Pd 0.33423 0.00215 0.33303 1.00000
  Pd5 Pd 0.91717 0.25069 0.41698 1.00000
  Pd6 Pd 0.58318 0.25043 0.08407 1.00000
  Pd7 Pd 0.41682 0.74957 0.91593 1.00000
  Pd8 Pd 0.16784 0.50129 0.16666 1.00000
  Pd9 Pd 0.25036 0.25031 0.74952 1.00000
  Pd10 Pd 0.74964 0.74969 0.25048 1.00000
  Pd11 Pd 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
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