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PdPt2

Alexandria ALEX

Alex-ID: agm010200366 · Space group: C2/m (#12)

Basic Information

Formula
PdPt2
Alex-ID
agm010200366
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
93.21
ų
Cell a
4.8364
Å
Cell b
4.8364
Å
Cell c
5.6552
Å
α angle
73.34
°
β angle
73.34
°
γ angle
47.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PdPt2
Pd
2.00 · 33.3%
Pt
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0499
eV/atom
Formation energy
0.0105
eV/atom
Corrected total energy
-34.6750
eV
Raw total energy
-34.6750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
14.0469
Total magnetisation
0.0041
μB

Additional Information

Prototype ID

AB2_73_spg12

Decomposition

PdPt4 Pd2Pt3

Computed at

2024-10-01 20:23:27.182686

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: agm010200366).

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 agm010200366
data_agm010200366
_cell_length_a     4.83641
_cell_length_b     4.83641
_cell_length_c     5.65521
_cell_angle_alpha  73.34304
_cell_angle_beta   73.34304
_cell_angle_gamma  47.91103
_cell_volume       93.21196
_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 0.66570 0.66570 0.91755 1.00000
  Pd2 Pd 0.33430 0.33430 0.08245 1.00000
  Pt1 Pt 0.99883 0.99883 0.74949 1.00000
  Pt2 Pt 0.00117 0.00117 0.25051 1.00000
  Pt3 Pt 0.66696 0.66696 0.41798 1.00000
  Pt4 Pt 0.33304 0.33304 0.58202 1.00000
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