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Ba3Pt3Pb4

Alexandria ALEX

Alex-ID: agm003374952 · Space group: I-43d (#220)

Alexandria Database API

Basic Information

Formula
Ba3Pt3Pb4
Alex-ID
agm003374952
Elements
3
Sites
20
Space group
I-43d (#220)
Crystal system
cubic
Volume
611.94
ų
Cell a
9.2636
Å
Cell b
9.2636
Å
Cell c
9.2636
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Pt3Pb4
Ba
6.00 · 30.0%
Pt
6.00 · 30.0%
Pb
8.00 · 40.0%

Energy & Stability

Energy above hull
0.1198
eV/atom
Formation energy
-0.4774
eV/atom
Corrected total energy
-87.2792
eV
Raw total energy
-87.2792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.4701
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_1_spg220

Decomposition

BaPtPb2 BaPtPb

Computed at

2022-02-08 22:20:54.077949

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: agm003374952).

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 agm003374952
data_agm003374952
_cell_length_a     9.26355
_cell_length_b     9.26355
_cell_length_c     9.26355
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       611.94266
_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 0.62500 0.75000 0.87500 1.00000
  Ba2 Ba 0.87500 0.25000 0.62500 1.00000
  Ba3 Ba 0.12500 0.37500 0.25000 1.00000
  Ba4 Ba 0.37500 0.12500 0.75000 1.00000
  Ba5 Ba 0.25000 0.87500 0.12500 1.00000
  Ba6 Ba 0.75000 0.62500 0.37500 1.00000
  Pt1 Pt 0.12500 0.75000 0.37500 1.00000
  Pt2 Pt 0.37500 0.25000 0.12500 1.00000
  Pt3 Pt 0.62500 0.87500 0.25000 1.00000
  Pt4 Pt 0.87500 0.62500 0.75000 1.00000
  Pt5 Pt 0.25000 0.37500 0.62500 1.00000
  Pt6 Pt 0.75000 0.12500 0.87500 1.00000
  Pb1 Pb 0.00000 0.00000 0.34050 1.00000
  Pb2 Pb 0.50000 0.34050 0.50000 1.00000
  Pb3 Pb 0.65950 0.15950 0.15950 1.00000
  Pb4 Pb 0.00000 0.00000 0.84050 1.00000
  Pb5 Pb 0.84050 0.50000 0.00000 1.00000
  Pb6 Pb 0.50000 0.84050 0.50000 1.00000
  Pb7 Pb 0.34050 0.50000 0.00000 1.00000
  Pb8 Pb 0.15950 0.65950 0.65950 1.00000
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