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BiPt3Pb5

Alexandria ALEX

Alex-ID: agm050448438 · Space group: C2/c (#15)

Basic Information

Formula
BiPt3Pb5
Alex-ID
agm050448438
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
477.98
ų
Cell a
8.1818
Å
Cell b
8.1818
Å
Cell c
9.9769
Å
α angle
72.35
°
β angle
107.65
°
γ angle
130.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiPt3Pb5
Bi
2.00 · 11.1%
Pt
6.00 · 33.3%
Pb
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0257
eV/atom
Formation energy
-0.1653
eV/atom
Corrected total energy
-84.3492
eV
Raw total energy
-84.3492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0278
eV
DOS at Fermi level
11.9308
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_248_spg12

Decomposition

PtPb2 BiPt2Pb3

Computed at

2025-01-29 06:24:57

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: agm050448438).

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 agm050448438
data_agm050448438
_cell_length_a     8.18175
_cell_length_b     8.18175
_cell_length_c     9.97690
_cell_angle_alpha  72.34854
_cell_angle_beta   107.65146
_cell_angle_gamma  130.60436
_cell_volume       477.98225
_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
  Bi1 Bi 0.76905 0.76905 0.25000 1.00000
  Bi2 Bi 0.23095 0.23095 0.75000 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Pt2 Pt 0.65475 0.32334 0.83202 1.00000
  Pt3 Pt 0.00000 0.00000 0.00000 1.00000
  Pt4 Pt 0.34525 0.67666 0.16798 1.00000
  Pt5 Pt 0.67666 0.34525 0.33202 1.00000
  Pt6 Pt 0.32334 0.65475 0.66798 1.00000
  Pb1 Pb 0.25283 0.25283 0.25000 1.00000
  Pb2 Pb 0.57975 0.91667 0.41761 1.00000
  Pb3 Pb 0.90400 0.57046 0.58525 1.00000
  Pb4 Pb 0.42025 0.08333 0.58239 1.00000
  Pb5 Pb 0.57046 0.90400 0.91475 1.00000
  Pb6 Pb 0.74717 0.74717 0.75000 1.00000
  Pb7 Pb 0.08333 0.42025 0.91761 1.00000
  Pb8 Pb 0.91667 0.57975 0.08239 1.00000
  Pb9 Pb 0.42954 0.09600 0.08525 1.00000
  Pb10 Pb 0.09600 0.42954 0.41475 1.00000
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