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PtPb4

Alexandria ALEX

Alex-ID: agm005416635 · Space group: I4/m (#87)

Basic Information

Formula
PtPb4
Alex-ID
agm005416635
Elements
2
Sites
5
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
138.97
ų
Cell a
6.5758
Å
Cell b
6.5758
Å
Cell c
6.5758
Å
α angle
93.95
°
β angle
93.95
°
γ angle
149.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PtPb4
Pt
1.00 · 20.0%
Pb
4.00 · 80.0%

Energy & Stability

Energy above hull
0.0689
eV/atom
Formation energy
-0.0575
eV/atom
Corrected total energy
-21.2089
eV
Raw total energy
-21.2089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0863
eV
DOS at Fermi level
2.3673
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_43_spg87

Decomposition

PtPb4

Computed at

2023-03-17 20:18:03.715578

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: agm005416635).

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 agm005416635
data_agm005416635
_cell_length_a     6.57583
_cell_length_b     6.57583
_cell_length_c     6.57583
_cell_angle_alpha  93.94955
_cell_angle_beta   93.94955
_cell_angle_gamma  149.56946
_cell_volume       138.97218
_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
  Pb1 Pb 0.42303 0.23873 0.66176 1.00000
  Pb2 Pb 0.76127 0.42303 0.18430 1.00000
  Pb3 Pb 0.57697 0.76127 0.33824 1.00000
  Pb4 Pb 0.23873 0.57697 0.81570 1.00000
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