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Pt4Pb5

Alexandria ALEX

Alex-ID: agm005502863 · Space group: I4/mmm (#139)

Basic Information

Formula
Pt4Pb5
Alex-ID
agm005502863
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
205.40
ų
Cell a
6.8717
Å
Cell b
6.8717
Å
Cell c
6.8717
Å
α angle
97.67
°
β angle
97.67
°
γ angle
137.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt4Pb5
Pt
4.00 · 44.4%
Pb
5.00 · 55.6%

Energy & Stability

Energy above hull
0.3581
eV/atom
Formation energy
0.1522
eV/atom
Corrected total energy
-41.5237
eV
Raw total energy
-41.5237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0354
eV
DOS at Fermi level
5.1829
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

Pt2Pb3 PtPb

Computed at

2023-03-19 14:52:15.880239

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: agm005502863).

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 agm005502863
data_agm005502863
_cell_length_a     6.87170
_cell_length_b     6.87170
_cell_length_c     6.87170
_cell_angle_alpha  97.66517
_cell_angle_beta   97.66517
_cell_angle_gamma  137.15808
_cell_volume       205.40011
_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
  Pt1 Pt 0.00000 0.34957 0.34957 1.00000
  Pt2 Pt 0.00000 0.65043 0.65043 1.00000
  Pt3 Pt 0.34957 0.00000 0.34957 1.00000
  Pt4 Pt 0.65043 0.00000 0.65043 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.32075 0.32075 0.64150 1.00000
  Pb3 Pb 0.32075 0.67925 0.00000 1.00000
  Pb4 Pb 0.67925 0.32075 0.00000 1.00000
  Pb5 Pb 0.67925 0.67925 0.35850 1.00000
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