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Pd7Pt4

Alexandria ALEX

Alex-ID: agm007765136 · Space group: P-1 (#2)

Basic Information

Formula
Pd7Pt4
Alex-ID
agm007765136
Elements
2
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
169.73
ų
Cell a
4.8403
Å
Cell b
4.8480
Å
Cell c
7.3833
Å
α angle
90.11
°
β angle
96.09
°
γ angle
99.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd7Pt4
Pd
7.00 · 63.6%
Pt
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
-0.0075
eV/atom
Corrected total energy
-60.7843
eV
Raw total energy
-60.7843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
25.9295
Total magnetisation
0.0036
μB

Additional Information

Prototype ID

A4B7_68_spg2

Decomposition

Pd3Pt2 Pd

Computed at

2024-10-25 21:37:03.491746

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: agm007765136).

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 agm007765136
data_agm007765136
_cell_length_a     4.84031
_cell_length_b     4.84800
_cell_length_c     7.38331
_cell_angle_alpha  90.11003
_cell_angle_beta   96.09241
_cell_angle_gamma  99.79160
_cell_volume       169.73210
_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 0.81877 0.63614 0.27516 1.00000
  Pd2 Pd 0.36461 0.72938 0.45751 1.00000
  Pd3 Pd 0.63539 0.27062 0.54249 1.00000
  Pd4 Pd 0.18123 0.36386 0.72484 1.00000
  Pd5 Pd 0.72621 0.45531 0.90750 1.00000
  Pd6 Pd 0.00000 0.00000 0.00000 1.00000
  Pd7 Pd 0.27379 0.54469 0.09250 1.00000
  Pt1 Pt 0.54605 0.09137 0.17988 1.00000
  Pt2 Pt 0.08911 0.17975 0.36047 1.00000
  Pt3 Pt 0.91089 0.82025 0.63953 1.00000
  Pt4 Pt 0.45395 0.90863 0.82012 1.00000
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