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Al2Pt3Pb

Alexandria ALEX

Alex-ID: agm034684384 · Space group: P6/mmm (#191)

Basic Information

Formula
Al2Pt3Pb
Alex-ID
agm034684384
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
110.63
ų
Cell a
5.6887
Å
Cell b
5.6887
Å
Cell c
3.9475
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Pt3Pb
Al
2.00 · 33.3%
Pt
3.00 · 50.0%
Pb
1.00 · 16.7%

Energy & Stability

Energy above hull
0.2094
eV/atom
Formation energy
-0.5654
eV/atom
Corrected total energy
-32.8560
eV
Raw total energy
-32.8560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1267
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_658_spg191

Decomposition

Al3Pt5 PtPb4 AlPt

Computed at

2025-04-13 18:32:42

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: agm034684384).

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 agm034684384
data_agm034684384
_cell_length_a     5.68868
_cell_length_b     5.68868
_cell_length_c     3.94755
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       110.63201
_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 0.66667 0.33333 0.50000 1.00000
  Al2 Al 0.33333 0.66667 0.50000 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  Pt2 Pt 0.50000 0.50000 0.00000 1.00000
  Pt3 Pt 0.00000 0.50000 0.00000 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
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