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PaPdPt3

Alexandria ALEX

Alex-ID: agm005773680 · Space group: C2/m (#12)

Basic Information

Formula
PaPdPt3
Alex-ID
agm005773680
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
177.40
ų
Cell a
5.7899
Å
Cell b
8.0314
Å
Cell c
8.0307
Å
α angle
149.29
°
β angle
110.74
°
γ angle
69.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaPdPt3
Pa
2.00 · 20.0%
Pd
2.00 · 20.0%
Pt
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0199
eV/atom
Formation energy
-0.8245
eV/atom
Corrected total energy
-74.1559
eV
Raw total energy
-74.1559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0721
eV
DOS at Fermi level
1.7489
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5366_spg12

Decomposition

Pa2(PdPt)5 PaPdPt4 PaPt3

Computed at

2023-07-05 10:46:19.944073

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: agm005773680).

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 agm005773680
data_agm005773680
_cell_length_a     5.78989
_cell_length_b     8.03137
_cell_length_c     8.03068
_cell_angle_alpha  149.28650
_cell_angle_beta   110.74124
_cell_angle_gamma  69.25855
_cell_volume       177.40025
_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 0.63906 0.61337 0.38664 1.00000
  Pa2 Pa 0.36094 0.38664 0.61336 1.00000
  Pd1 Pd 0.82744 0.19260 0.80739 1.00000
  Pd2 Pd 0.17256 0.80740 0.19262 1.00000
  Pt1 Pt 0.84436 0.40573 0.59429 1.00000
  Pt2 Pt 0.70031 0.80883 0.19115 1.00000
  Pt3 Pt 0.29970 0.19117 0.80885 1.00000
  Pt4 Pt 0.15564 0.59427 0.40571 1.00000
  Pt5 Pt 0.99999 1.00000 0.99999 1.00000
  Pt6 Pt 0.50000 1.00000 1.00000 1.00000
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