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PdPt11

Alexandria ALEX

Alex-ID: agm014487488 · Space group: P-1 (#2)

Basic Information

Formula
PdPt11
Alex-ID
agm014487488
Elements
2
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
187.39
ų
Cell a
4.8668
Å
Cell b
4.8547
Å
Cell c
8.3989
Å
α angle
84.60
°
β angle
73.46
°
γ angle
80.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PdPt11
Pd
1.00 · 8.3%
Pt
11.00 · 91.7%

Energy & Stability

Energy above hull
0.0406
eV/atom
Formation energy
0.0265
eV/atom
Corrected total energy
-71.8427
eV
Raw total energy
-71.8427
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
27.8308
Total magnetisation
-0.0042
μB

Additional Information

Prototype ID

AB11_32_spg21

Decomposition

PdPt4 Pt

Computed at

2024-09-13 12:40:03.875948

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: agm014487488).

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 agm014487488
data_agm014487488
_cell_length_a     4.86681
_cell_length_b     4.85469
_cell_length_c     8.39891
_cell_angle_alpha  84.59511
_cell_angle_beta   73.46206
_cell_angle_gamma  80.51373
_cell_volume       187.39425
_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 0.00000 0.50000 0.50000 1.00000
  Pt1 Pt 0.66670 0.50038 0.83296 1.00000
  Pt2 Pt 0.41656 0.75058 0.58297 1.00000
  Pt3 Pt 0.83306 0.00143 0.66651 1.00000
  Pt4 Pt 0.16694 0.99857 0.33349 1.00000
  Pt5 Pt 0.58344 0.24942 0.41703 1.00000
  Pt6 Pt 0.91653 0.25051 0.08398 1.00000
  Pt7 Pt 0.08347 0.74949 0.91602 1.00000
  Pt8 Pt 0.33330 0.49962 0.16704 1.00000
  Pt9 Pt 0.25075 0.24980 0.74950 1.00000
  Pt10 Pt 0.74925 0.75020 0.25050 1.00000
  Pt11 Pt 0.50000 0.00000 0.00000 1.00000
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