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Pa2(PdPt)5

Alexandria ALEX

Alex-ID: agm005662941 · Space group: C2/m (#12)

Basic Information

Formula
Pa2(PdPt)5
Alex-ID
agm005662941
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
206.82
ų
Cell a
4.1252
Å
Cell b
6.3612
Å
Cell c
8.8549
Å
α angle
72.06
°
β angle
76.53
°
γ angle
71.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2(PdPt)5
Pa
2.00 · 16.7%
Pd
5.00 · 41.7%
Pt
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7175
eV/atom
Corrected total energy
-84.1014
eV
Raw total energy
-84.1014
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0378
eV
DOS at Fermi level
3.8037
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Pa2(PdPt)5

Computed at

2023-06-19 05:17:04.564179

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: agm005662941).

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 agm005662941
data_agm005662941
_cell_length_a     4.12516
_cell_length_b     6.36122
_cell_length_c     8.85487
_cell_angle_alpha  72.06065
_cell_angle_beta   76.53024
_cell_angle_gamma  71.08028
_cell_volume       206.82292
_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 0.91680 0.41442 0.75197 1.00000
  Pa2 Pa 0.08320 0.58558 0.24803 1.00000
  Pd1 Pd 0.83302 0.83363 0.50033 1.00000
  Pd2 Pd 0.25427 0.74390 0.74757 1.00000
  Pd3 Pd 0.74573 0.25610 0.25243 1.00000
  Pd4 Pd 0.16698 0.16637 0.49967 1.00000
  Pd5 Pd 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Pt2 Pt 0.33317 0.32694 0.00671 1.00000
  Pt3 Pt 0.41887 0.91127 0.25100 1.00000
  Pt4 Pt 0.58113 0.08873 0.74900 1.00000
  Pt5 Pt 0.66683 0.67306 0.99329 1.00000
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