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Al(PdPt3)2

Alexandria ALEX

Alex-ID: agm005679061 · Space group: C2/m (#12)

Basic Information

Formula
Al(PdPt3)2
Alex-ID
agm005679061
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
139.93
ų
Cell a
2.7903
Å
Cell b
7.2465
Å
Cell c
7.9237
Å
α angle
62.79
°
β angle
85.05
°
γ angle
79.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al(PdPt3)2
Al
1.00 · 11.1%
Pd
2.00 · 22.2%
Pt
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0909
eV/atom
Formation energy
-0.2370
eV/atom
Corrected total energy
-52.7921
eV
Raw total energy
-52.7921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7307
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C6_733_spg12

Decomposition

AlPt3 Pd2Pt3

Computed at

2023-07-12 08:06:36.937284

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: agm005679061).

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 agm005679061
data_agm005679061
_cell_length_a     2.79029
_cell_length_b     7.24654
_cell_length_c     7.92367
_cell_angle_alpha  62.78876
_cell_angle_beta   85.05292
_cell_angle_gamma  79.12968
_cell_volume       139.92813
_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
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.84417 0.31166 1.00000
  Pd2 Pd 0.50000 0.15583 0.68834 1.00000
  Pt1 Pt 0.17177 0.83318 0.66605 1.00000
  Pt2 Pt 0.82823 0.16682 0.33395 1.00000
  Pt3 Pt 0.33981 0.30684 0.00000 1.00000
  Pt4 Pt 0.17177 0.49923 0.33395 1.00000
  Pt5 Pt 0.82823 0.50077 0.66605 1.00000
  Pt6 Pt 0.66019 0.69316 1.00000 1.00000
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