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Pd5Pt

Alexandria ALEX

Alex-ID: agm034285179 · Space group: C2/m (#12)

Basic Information

Formula
Pd5Pt
Alex-ID
agm034285179
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
185.20
ų
Cell a
4.8430
Å
Cell b
4.8430
Å
Cell c
11.1856
Å
α angle
72.99
°
β angle
107.01
°
γ angle
131.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd5Pt
Pd
10.00 · 83.3%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0209
eV/atom
Formation energy
0.0066
eV/atom
Corrected total energy
-64.0250
eV
Raw total energy
-64.0250
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
27.3833
Total magnetisation
2.6859
μB

Additional Information

Prototype ID

AB5_1344_spg12

Decomposition

Pd3Pt2 Pd

Computed at

2024-11-30 21:25:31.526836

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: agm034285179).

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 agm034285179
data_agm034285179
_cell_length_a     4.84304
_cell_length_b     4.84304
_cell_length_c     11.18558
_cell_angle_alpha  72.99157
_cell_angle_beta   107.00843
_cell_angle_gamma  131.82566
_cell_volume       185.19581
_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 0.33295 0.66705 0.08330 1.00000
  Pd2 Pd 0.66681 0.33319 0.41635 1.00000
  Pd3 Pd 0.00013 0.99987 0.74999 1.00000
  Pd4 Pd 0.99987 0.00013 0.25001 1.00000
  Pd5 Pd 0.33319 0.66681 0.58365 1.00000
  Pd6 Pd 0.66705 0.33295 0.91670 1.00000
  Pd7 Pd 0.00000 0.00000 0.00000 1.00000
  Pd8 Pd 0.33249 0.66751 0.33298 1.00000
  Pd9 Pd 0.66751 0.33249 0.66702 1.00000
  Pd10 Pd 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.33356 0.66644 0.83300 1.00000
  Pt2 Pt 0.66644 0.33356 0.16700 1.00000
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