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Pd8Pt3

Alexandria ALEX

Alex-ID: agm009703294 · Space group: Immm (#71)

Basic Information

Formula
Pd8Pt3
Alex-ID
agm009703294
Elements
2
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
169.74
ų
Cell a
15.5501
Å
Cell b
15.5501
Å
Cell c
15.5501
Å
α angle
169.71
°
β angle
165.35
°
γ angle
17.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd8Pt3
Pd
8.00 · 72.7%
Pt
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
0.0025
eV/atom
Corrected total energy
-59.7796
eV
Raw total energy
-59.7796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
27.3187
Total magnetisation
1.8514
μB

Additional Information

Prototype ID

A3B8_11_spg2

Decomposition

Pd3Pt2 Pd

Computed at

2024-04-19 16:30:40.269982

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: agm009703294).

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 agm009703294
data_agm009703294
_cell_length_a     15.55012
_cell_length_b     15.55012
_cell_length_c     15.55012
_cell_angle_alpha  169.71436
_cell_angle_beta   165.35487
_cell_angle_gamma  17.92874
_cell_volume       169.73726
_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 0.45462 0.95462 0.50000 1.00000
  Pd2 Pd 0.54538 0.04538 0.50000 1.00000
  Pd3 Pd 0.18175 0.68175 0.50000 1.00000
  Pd4 Pd 0.81825 0.31825 0.50000 1.00000
  Pd5 Pd 0.90897 0.40897 0.50000 1.00000
  Pd6 Pd 0.72709 0.22709 0.50000 1.00000
  Pd7 Pd 0.27291 0.77291 0.50000 1.00000
  Pd8 Pd 0.09103 0.59103 0.50000 1.00000
  Pt1 Pt 0.36339 0.86339 0.50000 1.00000
  Pt2 Pt 0.63661 0.13661 0.50000 1.00000
  Pt3 Pt 0.00000 0.50000 0.50000 1.00000
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