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Pd7Pt5

Alexandria ALEX

Alex-ID: agm010128145 · Space group: P1 (#1)

Basic Information

Formula
Pd7Pt5
Alex-ID
agm010128145
Elements
2
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
185.52
ų
Cell a
5.5889
Å
Cell b
6.2521
Å
Cell c
6.2356
Å
α angle
95.63
°
β angle
116.22
°
γ angle
103.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd7Pt5
Pd
7.00 · 58.3%
Pt
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0295
eV/atom
Formation energy
-0.0055
eV/atom
Corrected total energy
-66.8562
eV
Raw total energy
-66.8561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0253
eV
DOS at Fermi level
29.1020
Total magnetisation
0.0063
μB

Additional Information

Prototype ID

A5B7_10_spg1

Decomposition

Pd3Pt2 Pd2Pt3

Computed at

2024-04-23 17:06:18.439949

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: agm010128145).

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 agm010128145
data_agm010128145
_cell_length_a     5.58895
_cell_length_b     6.25208
_cell_length_c     6.23556
_cell_angle_alpha  95.63335
_cell_angle_beta   116.22114
_cell_angle_gamma  103.00893
_cell_volume       185.51678
_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 0.00017 0.00184 0.99963 1.00000
  Pd2 Pd 0.75029 0.66904 0.16544 1.00000
  Pd3 Pd 0.50071 0.33374 0.33334 1.00000
  Pd4 Pd 0.25025 0.99852 0.50138 1.00000
  Pd5 Pd 0.75010 0.33298 0.83452 1.00000
  Pd6 Pd 0.99909 0.33252 0.33237 1.00000
  Pd7 Pd 0.75000 0.99808 0.49975 1.00000
  Pt1 Pt 0.00154 0.66403 0.67098 1.00000
  Pt2 Pt 0.49885 0.00266 0.99963 1.00000
  Pt3 Pt 0.25231 0.66872 0.16789 1.00000
  Pt4 Pt 0.49715 0.66470 0.66311 1.00000
  Pt5 Pt 0.24956 0.33317 0.83196 1.00000
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