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PPt3Pb

Alexandria ALEX

Alex-ID: agm005759903 · Space group: I4mm (#107)

Basic Information

Formula
PPt3Pb
Alex-ID
agm005759903
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
92.76
ų
Cell a
4.1504
Å
Cell b
4.1504
Å
Cell c
6.1317
Å
α angle
70.20
°
β angle
70.20
°
γ angle
89.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PPt3Pb
P
1.00 · 20.0%
Pt
3.00 · 60.0%
Pb
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0209
eV/atom
Formation energy
-0.3093
eV/atom
Corrected total energy
-28.9290
eV
Raw total energy
-28.9290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5780
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

P2Pt5 PtPb P2Pt

Computed at

2023-07-05 11:03:42.202001

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: agm005759903).

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 agm005759903
data_agm005759903
_cell_length_a     4.15043
_cell_length_b     4.15044
_cell_length_c     6.13170
_cell_angle_alpha  70.20222
_cell_angle_beta   70.20253
_cell_angle_gamma  89.83915
_cell_volume       92.75832
_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
  P1 P 0.03242 0.83591 0.64082 1.00000
  Pt1 Pt 0.63577 0.93973 0.43375 1.00000
  Pt2 Pt 0.13628 0.43925 0.43375 1.00000
  Pt3 Pt 0.82180 0.62525 0.06109 1.00000
  Pb1 Pb 0.38149 0.18504 0.94172 1.00000
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