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Pd2Pt9

Alexandria ALEX

Alex-ID: agm037914014 · Space group: P-1 (#2)

Basic Information

Formula
Pd2Pt9
Alex-ID
agm037914014
Elements
2
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
171.46
ų
Cell a
4.8605
Å
Cell b
6.2713
Å
Cell c
6.2733
Å
α angle
107.53
°
β angle
105.15
°
γ angle
97.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd2Pt9
Pd
2.00 · 18.2%
Pt
9.00 · 81.8%

Energy & Stability

Energy above hull
0.0466
eV/atom
Formation energy
0.0160
eV/atom
Corrected total energy
-65.0023
eV
Raw total energy
-65.0023
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
25.6959
Total magnetisation
-0.0020
μB

Additional Information

Prototype ID

A2B9_30_spg71

Decomposition

PdPt4 Pt

Computed at

2024-09-25 00:39:12.636570

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: agm037914014).

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 agm037914014
data_agm037914014
_cell_length_a     4.86049
_cell_length_b     6.27126
_cell_length_c     6.27328
_cell_angle_alpha  107.53491
_cell_angle_beta   105.15498
_cell_angle_gamma  97.40177
_cell_volume       171.45665
_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 0.81839 0.36424 0.27388 1.00000
  Pd2 Pd 0.18161 0.63576 0.72612 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.63290 0.72626 0.54279 1.00000
  Pt3 Pt 0.36710 0.27374 0.45721 1.00000
  Pt4 Pt 0.72821 0.54809 0.90833 1.00000
  Pt5 Pt 0.54618 0.90847 0.18183 1.00000
  Pt6 Pt 0.27179 0.45191 0.09167 1.00000
  Pt7 Pt 0.45382 0.09153 0.81817 1.00000
  Pt8 Pt 0.08951 0.81911 0.36048 1.00000
  Pt9 Pt 0.91049 0.18089 0.63952 1.00000
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