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Pd7Pt2

Alexandria ALEX

Alex-ID: agm009751981 · Space group: C2/m (#12)

Basic Information

Formula
Pd7Pt2
Alex-ID
agm009751981
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
138.80
ų
Cell a
6.2429
Å
Cell b
6.2429
Å
Cell c
6.2432
Å
α angle
72.49
°
β angle
72.49
°
γ angle
36.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd7Pt2
Pd
7.00 · 77.8%
Pt
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0189
eV/atom
Formation energy
-0.0001
eV/atom
Corrected total energy
-48.5272
eV
Raw total energy
-48.5272
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
21.2839
Total magnetisation
1.8638
μB

Additional Information

Prototype ID

A2B7_150_spg12

Decomposition

Pd3Pt2 Pd

Computed at

2024-03-31 14:47:56

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: agm009751981).

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 agm009751981
data_agm009751981
_cell_length_a     6.24292
_cell_length_b     6.24292
_cell_length_c     6.24318
_cell_angle_alpha  72.49421
_cell_angle_beta   72.49421
_cell_angle_gamma  36.97814
_cell_volume       138.80389
_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 0.55542 0.55542 0.66636 1.00000
  Pd2 Pd 0.44458 0.44458 0.33364 1.00000
  Pd3 Pd 0.66758 0.66758 0.00064 1.00000
  Pd4 Pd 0.33242 0.33242 0.99936 1.00000
  Pd5 Pd 0.77793 0.77793 0.33345 1.00000
  Pd6 Pd 0.22207 0.22207 0.66655 1.00000
  Pd7 Pd 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.88970 0.88970 0.66654 1.00000
  Pt2 Pt 0.11030 0.11030 0.33346 1.00000
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