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Pt3Pb7

Alexandria ALEX

Alex-ID: agm007807491 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
Pt3Pb7
Alex-ID
agm007807491
Elements
2
Sites
20
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
526.88
ų
Cell a
9.9395
Å
Cell b
9.9395
Å
Cell c
6.1582
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt3Pb7
Pt
6.00 · 30.0%
Pb
14.00 · 70.0%

Energy & Stability

Energy above hull
0.0585
eV/atom
Formation energy
-0.1056
eV/atom
Corrected total energy
-90.5561
eV
Raw total energy
-90.5561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3962
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B7_3_spg186

Decomposition

PtPb2 PtPb4

Computed at

2024-03-18 00:49:37.424882

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: agm007807491).

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 agm007807491
data_agm007807491
_cell_length_a     9.93947
_cell_length_b     9.93947
_cell_length_c     6.15824
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       526.88235
_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 0.18435 0.81565 0.14017 1.00000
  Pt2 Pt 0.18435 0.36869 0.14017 1.00000
  Pt3 Pt 0.63131 0.81565 0.14017 1.00000
  Pt4 Pt 0.81565 0.18435 0.64017 1.00000
  Pt5 Pt 0.81565 0.63131 0.64017 1.00000
  Pt6 Pt 0.36869 0.18435 0.64017 1.00000
  Pb1 Pb 0.66667 0.33333 0.86462 1.00000
  Pb2 Pb 0.33333 0.66667 0.36462 1.00000
  Pb3 Pb 0.87214 0.12786 0.07614 1.00000
  Pb4 Pb 0.87214 0.74429 0.07614 1.00000
  Pb5 Pb 0.25571 0.12786 0.07614 1.00000
  Pb6 Pb 0.12786 0.87214 0.57614 1.00000
  Pb7 Pb 0.12786 0.25571 0.57614 1.00000
  Pb8 Pb 0.74429 0.87214 0.57614 1.00000
  Pb9 Pb 0.45456 0.54544 0.85948 1.00000
  Pb10 Pb 0.45456 0.90911 0.85948 1.00000
  Pb11 Pb 0.09089 0.54544 0.85948 1.00000
  Pb12 Pb 0.54544 0.45456 0.35948 1.00000
  Pb13 Pb 0.54544 0.09089 0.35948 1.00000
  Pb14 Pb 0.90911 0.45456 0.35948 1.00000
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