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Pt3Pb4

Alexandria ALEX

Alex-ID: agm005487963 · Space group: I4/mmm (#139)

Basic Information

Formula
Pt3Pb4
Alex-ID
agm005487963
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
169.24
ų
Cell a
14.3351
Å
Cell b
14.3351
Å
Cell c
14.3351
Å
α angle
166.13
°
β angle
166.13
°
γ angle
19.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt3Pb4
Pt
3.00 · 42.9%
Pb
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1166
eV/atom
Formation energy
-0.0863
eV/atom
Corrected total energy
-33.7015
eV
Raw total energy
-33.7015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0272
eV
DOS at Fermi level
3.9351
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_125_spg139

Decomposition

Pt2Pb3 PtPb

Computed at

2023-03-18 01:24:17.032273

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: agm005487963).

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 agm005487963
data_agm005487963
_cell_length_a     14.33515
_cell_length_b     14.33515
_cell_length_c     14.33515
_cell_angle_alpha  166.13112
_cell_angle_beta   166.13112
_cell_angle_gamma  19.66205
_cell_volume       169.23788
_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 0.27630 0.27630 0.00000 1.00000
  Pt3 Pt 0.72370 0.72370 0.00000 1.00000
  Pb1 Pb 0.16777 0.16777 0.00000 1.00000
  Pb2 Pb 0.43936 0.43936 0.00000 1.00000
  Pb3 Pb 0.56064 0.56064 0.00000 1.00000
  Pb4 Pb 0.83223 0.83223 0.00000 1.00000
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