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Pt6Pb

Alexandria ALEX

Alex-ID: agm005404780 · Space group: Im-3m (#229)

Basic Information

Formula
Pt6Pb
Alex-ID
agm005404780
Elements
2
Sites
7
Space group
Im-3m (#229)
Crystal system
cubic
Volume
175.73
ų
Cell a
6.1116
Å
Cell b
6.1116
Å
Cell c
6.1116
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt6Pb
Pt
6.00 · 85.7%
Pb
1.00 · 14.3%

Energy & Stability

Energy above hull
0.7617
eV/atom
Formation energy
0.7000
eV/atom
Corrected total energy
-35.3368
eV
Raw total energy
-35.3368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.9371
Total magnetisation
1.7295
μB

Additional Information

Prototype ID

AB6_105_spg229

Decomposition

PtPb Pt

Computed at

2022-12-15 19:50:04.359155

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: agm005404780).

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 agm005404780
data_agm005404780
_cell_length_a     6.11156
_cell_length_b     6.11156
_cell_length_c     6.11156
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       175.72548
_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 0.25000 0.75000 0.50000 1.00000
  Pt2 Pt 0.50000 0.75000 0.25000 1.00000
  Pt3 Pt 0.25000 0.50000 0.75000 1.00000
  Pt4 Pt 0.75000 0.25000 0.50000 1.00000
  Pt5 Pt 0.50000 0.25000 0.75000 1.00000
  Pt6 Pt 0.75000 0.50000 0.25000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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