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Ba3(BiPb)4

Alexandria ALEX

Alex-ID: agm005702901 · Space group: Immm (#71)

Basic Information

Formula
Ba3(BiPb)4
Alex-ID
agm005702901
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
423.96
ų
Cell a
4.8889
Å
Cell b
10.1105
Å
Cell c
10.2517
Å
α angle
119.55
°
β angle
103.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(BiPb)4
Ba
3.00 · 27.3%
Bi
4.00 · 36.4%
Pb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0343
eV/atom
Formation energy
-0.4750
eV/atom
Corrected total energy
-41.3503
eV
Raw total energy
-41.3503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
4.7787
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_3_spg71

Decomposition

BaBiPb Ba2Bi3 Pb

Computed at

2023-06-29 19:40:46.197851

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: agm005702901).

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 agm005702901
data_agm005702901
_cell_length_a     4.88891
_cell_length_b     10.11048
_cell_length_c     10.25168
_cell_angle_alpha  119.54544
_cell_angle_beta   103.79473
_cell_angle_gamma  90.00000
_cell_volume       423.95800
_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 0.11447 0.11447 0.22895 1.00000
  Ba2 Ba 0.88553 0.88553 0.77105 1.00000
  Ba3 Ba 0.00000 0.50000 0.00000 1.00000
  Bi1 Bi 0.21642 0.71642 0.43285 1.00000
  Bi2 Bi 0.78358 0.28358 0.56715 1.00000
  Bi3 Bi 0.50000 0.77921 0.00000 1.00000
  Bi4 Bi 0.50000 0.22079 1.00000 1.00000
  Pb1 Pb 0.31812 0.10765 0.63623 1.00000
  Pb2 Pb 0.68188 0.47142 0.36377 1.00000
  Pb3 Pb 0.68188 0.89235 0.36377 1.00000
  Pb4 Pb 0.31812 0.52858 0.63623 1.00000
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