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Pd2Pt9

Alexandria ALEX

Alex-ID: agm012392534 · Space group: C2/m (#12)

Basic Information

Formula
Pd2Pt9
Alex-ID
agm012392534
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
171.37
ų
Cell a
4.8630
Å
Cell b
4.8630
Å
Cell c
10.1429
Å
α angle
75.87
°
β angle
75.87
°
γ angle
47.85
°

Composition

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

Energy & Stability

Energy above hull
0.0493
eV/atom
Formation energy
0.0187
eV/atom
Corrected total energy
-64.9723
eV
Raw total energy
-64.9723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
26.4751
Total magnetisation
-0.0080
μB

Additional Information

Prototype ID

A2B9_70_spg12

Decomposition

PdPt4 Pt

Computed at

2024-09-13 12:39:29.915372

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: agm012392534).

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 agm012392534
data_agm012392534
_cell_length_a     4.86297
_cell_length_b     4.86297
_cell_length_c     10.14292
_cell_angle_alpha  75.86835
_cell_angle_beta   75.86835
_cell_angle_gamma  47.84822
_cell_volume       171.36746
_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 0.18219 0.18219 0.72664 1.00000
  Pd2 Pd 0.81781 0.81781 0.27336 1.00000
  Pt1 Pt 0.54716 0.54716 0.18172 1.00000
  Pt2 Pt 0.72556 0.72556 0.90934 1.00000
  Pt3 Pt 0.08935 0.08935 0.36318 1.00000
  Pt4 Pt 0.91065 0.91065 0.63682 1.00000
  Pt5 Pt 0.27444 0.27444 0.09066 1.00000
  Pt6 Pt 0.45284 0.45284 0.81828 1.00000
  Pt7 Pt 0.63702 0.63702 0.54447 1.00000
  Pt8 Pt 0.36298 0.36298 0.45553 1.00000
  Pt9 Pt 0.00000 0.00000 0.00000 1.00000
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