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BiPt2Pb3

Alexandria ALEX

Alex-ID: agm018713907 · Space group: C2/m (#12)

Basic Information

Formula
BiPt2Pb3
Alex-ID
agm018713907
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
316.64
ų
Cell a
7.9872
Å
Cell b
7.9872
Å
Cell c
11.7735
Å
α angle
57.05
°
β angle
122.95
°
γ angle
149.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiPt2Pb3
Bi
2.00 · 16.7%
Pt
4.00 · 33.3%
Pb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1981
eV/atom
Corrected total energy
-56.7416
eV
Raw total energy
-56.7416
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
6.0934
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_993_spg12

Decomposition

BiPt2Pb3

Computed at

2025-04-15 08:47:28

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: agm018713907).

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 agm018713907
data_agm018713907
_cell_length_a     7.98715
_cell_length_b     7.98715
_cell_length_c     11.77351
_cell_angle_alpha  57.05323
_cell_angle_beta   122.94677
_cell_angle_gamma  149.30156
_cell_volume       316.64483
_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 0.15609 0.84391 0.73762 1.00000
  Bi2 Bi 0.84391 0.15609 0.26238 1.00000
  Pt1 Pt 0.76418 0.23582 0.92655 1.00000
  Pt2 Pt 0.23582 0.76418 0.07345 1.00000
  Pt3 Pt 0.23133 0.76867 0.56726 1.00000
  Pt4 Pt 0.76867 0.23133 0.43274 1.00000
  Pb1 Pb 0.85315 0.14685 0.76341 1.00000
  Pb2 Pb 0.14685 0.85315 0.23659 1.00000
  Pb3 Pb 0.58252 0.41748 0.93758 1.00000
  Pb4 Pb 0.41748 0.58252 0.06242 1.00000
  Pb5 Pb 0.42092 0.57908 0.56509 1.00000
  Pb6 Pb 0.57908 0.42092 0.43491 1.00000
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