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Ba(BiPb3)4

Alexandria ALEX

Alex-ID: agm003591129 · Space group: Im-3 (#204)

Basic Information

Formula
Ba(BiPb3)4
Alex-ID
agm003591129
Elements
3
Sites
17
Space group
Im-3 (#204)
Crystal system
cubic
Volume
651.34
ų
Cell a
9.4582
Å
Cell b
9.4582
Å
Cell c
9.4582
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(BiPb3)4
Ba
1.00 · 5.9%
Bi
4.00 · 23.5%
Pb
12.00 · 70.6%

Energy & Stability

Energy above hull
0.1804
eV/atom
Formation energy
0.0666
eV/atom
Corrected total energy
-60.8152
eV
Raw total energy
-60.8152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9264
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_14_spg204

Decomposition

BaBi2 Pb Bi

Computed at

2022-04-03 23:38:17.817127

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: agm003591129).

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 agm003591129
data_agm003591129
_cell_length_a     9.45822
_cell_length_b     9.45822
_cell_length_c     9.45822
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       651.33789
_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 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.00000 0.50000 0.00000 1.00000
  Bi2 Bi 0.50000 0.00000 0.00000 1.00000
  Bi3 Bi 0.50000 0.50000 0.50000 1.00000
  Bi4 Bi 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.85358 0.35666 0.21023 1.00000
  Pb2 Pb 0.35665 0.50308 0.14642 1.00000
  Pb3 Pb 0.78977 0.14642 0.64334 1.00000
  Pb4 Pb 0.35666 0.21023 0.85358 1.00000
  Pb5 Pb 0.21023 0.85358 0.35666 1.00000
  Pb6 Pb 0.64335 0.49692 0.85358 1.00000
  Pb7 Pb 0.50308 0.14642 0.35665 1.00000
  Pb8 Pb 0.49692 0.85358 0.64335 1.00000
  Pb9 Pb 0.64334 0.78977 0.14642 1.00000
  Pb10 Pb 0.85358 0.64334 0.49692 1.00000
  Pb11 Pb 0.14642 0.35666 0.50308 1.00000
  Pb12 Pb 0.14642 0.64335 0.78977 1.00000
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