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Ba2Pt4Pb5

Alexandria ALEX

Alex-ID: agm003364293 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Pt4Pb5
Alex-ID
agm003364293
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
307.86
ų
Cell a
6.8294
Å
Cell b
7.1154
Å
Cell c
7.9889
Å
α angle
77.36
°
β angle
64.70
°
γ angle
61.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Pt4Pb5
Ba
2.00 · 18.2%
Pt
4.00 · 36.4%
Pb
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1772
eV/atom
Formation energy
-0.3067
eV/atom
Corrected total energy
-50.1129
eV
Raw total energy
-50.1129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0768
eV
DOS at Fermi level
4.8360
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_150_spg71

Decomposition

BaPtPb3 PtPb4 Ba(PtPb)2

Computed at

2022-02-04 23:54:04.503175

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: agm003364293).

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 agm003364293
data_agm003364293
_cell_length_a     6.82935
_cell_length_b     7.11539
_cell_length_c     7.98893
_cell_angle_alpha  77.35637
_cell_angle_beta   64.69566
_cell_angle_gamma  61.32114
_cell_volume       307.86043
_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
  Ba1 Ba 0.27988 0.75573 0.68451 1.00000
  Ba2 Ba 0.72012 0.24427 0.31549 1.00000
  Pt1 Pt 0.28817 0.08439 0.33926 1.00000
  Pt2 Pt 0.71183 0.91561 0.66074 1.00000
  Pt3 Pt 0.76762 0.56686 0.89790 1.00000
  Pt4 Pt 0.23238 0.43314 0.10210 1.00000
  Pb1 Pb 0.22796 0.21178 0.85309 1.00000
  Pb2 Pb 0.77204 0.78822 0.14691 1.00000
  Pb3 Pb 0.00000 0.50000 0.50000 1.00000
  Pb4 Pb 0.70718 0.21178 0.85309 1.00000
  Pb5 Pb 0.29282 0.78822 0.14691 1.00000
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