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Pd11Pt

Alexandria ALEX

Alex-ID: agm067005285 · Space group: C2/m (#12)

Basic Information

Formula
Pd11Pt
Alex-ID
agm067005285
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
185.11
ų
Cell a
6.2502
Å
Cell b
6.2502
Å
Cell c
4.8379
Å
α angle
82.45
°
β angle
82.45
°
γ angle
84.40
°

Composition

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

Energy & Stability

Energy above hull
0.0116
eV/atom
Formation energy
0.0045
eV/atom
Corrected total energy
-63.1553
eV
Raw total energy
-63.1553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
26.0715
Total magnetisation
4.0313
μB

Additional Information

Prototype ID

AB11_31_spg6

Decomposition

Pd3Pt2 Pd

Computed at

2024-11-02 18:17:57.011968

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: agm067005285).

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 agm067005285
data_agm067005285
_cell_length_a     6.25024
_cell_length_b     6.25024
_cell_length_c     4.83792
_cell_angle_alpha  82.45200
_cell_angle_beta   82.45200
_cell_angle_gamma  84.39846
_cell_volume       185.11267
_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 0.08337 0.41516 0.74988 1.00000
  Pd2 Pd 0.58484 0.91663 0.25012 1.00000
  Pd3 Pd 0.25005 0.25005 0.24817 1.00000
  Pd4 Pd 0.74995 0.74995 0.75183 1.00000
  Pd5 Pd 0.41516 0.08337 0.74988 1.00000
  Pd6 Pd 0.91663 0.58484 0.25012 1.00000
  Pd7 Pd 0.16660 0.83340 0.50000 1.00000
  Pd8 Pd 0.33301 0.66699 0.00000 1.00000
  Pd9 Pd 0.50000 0.50000 0.50000 1.00000
  Pd10 Pd 0.66699 0.33301 0.00000 1.00000
  Pd11 Pd 0.83340 0.16660 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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