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Pt5Pb3

Alexandria ALEX

Alex-ID: agm005493259 · Space group: Cmmm (#65)

Basic Information

Formula
Pt5Pb3
Alex-ID
agm005493259
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
155.41
ų
Cell a
5.7654
Å
Cell b
5.7654
Å
Cell c
4.7549
Å
α angle
90.00
°
β angle
90.00
°
γ angle
100.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt5Pb3
Pt
5.00 · 62.5%
Pb
3.00 · 37.5%

Energy & Stability

Energy above hull
0.2221
eV/atom
Formation energy
0.0601
eV/atom
Corrected total energy
-41.0846
eV
Raw total energy
-41.0846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
4.3313
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_196_spg65

Decomposition

PtPb Pt

Computed at

2023-03-19 03:36:00.178253

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: agm005493259).

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 agm005493259
data_agm005493259
_cell_length_a     5.76540
_cell_length_b     5.76540
_cell_length_c     4.75485
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  100.48460
_cell_volume       155.41189
_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 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.50000 0.00000 1.00000
  Pt3 Pt 0.50000 0.00000 0.00000 1.00000
  Pt4 Pt 0.29307 0.29307 0.50000 1.00000
  Pt5 Pt 0.70693 0.70693 0.50000 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
  Pb2 Pb 0.79196 0.20804 0.50000 1.00000
  Pb3 Pb 0.20804 0.79196 0.50000 1.00000
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