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Pa(Pd3Pt)2

Alexandria ALEX

Alex-ID: agm014580286 · Space group: Fmmm (#69)

Basic Information

Formula
Pa(Pd3Pt)2
Alex-ID
agm014580286
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
149.05
ų
Cell a
8.5017
Å
Cell b
6.2878
Å
Cell c
6.4228
Å
α angle
83.95
°
β angle
47.35
°
γ angle
48.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa(Pd3Pt)2
Pa
1.00 · 11.1%
Pd
6.00 · 66.7%
Pt
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5218
eV/atom
Corrected total energy
-57.5280
eV
Raw total energy
-57.5280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3498
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_316_spg2

Decomposition

Pa(Pd3Pt)2

Computed at

2024-10-31 22:42:58.397751

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: agm014580286).

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 agm014580286
data_agm014580286
_cell_length_a     8.50174
_cell_length_b     6.28781
_cell_length_c     6.42284
_cell_angle_alpha  83.95223
_cell_angle_beta   47.34733
_cell_angle_gamma  48.70044
_cell_volume       149.05272
_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
  Pa1 Pa 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.49879 0.83284 0.16716 1.00000
  Pd2 Pd 0.83284 0.49879 0.50121 1.00000
  Pd3 Pd 0.16716 0.50121 0.49879 1.00000
  Pd4 Pd 0.83147 0.83147 0.16853 1.00000
  Pd5 Pd 0.16853 0.16853 0.83147 1.00000
  Pd6 Pd 0.50121 0.16716 0.83284 1.00000
  Pt1 Pt 0.83394 0.16606 0.83394 1.00000
  Pt2 Pt 0.16606 0.83394 0.16606 1.00000
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