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HEAS Data Platform · Materials Science Database

Bi4Pb7

Alexandria ALEX

Alex-ID: agm009883045 · Space group: Cmm2 (#35)

Basic Information

Formula
Bi4Pb7
Alex-ID
agm009883045
Elements
2
Sites
11
Space group
Cmm2 (#35)
Crystal system
orthorhombic
Volume
356.08
ų
Cell a
3.4425
Å
Cell b
5.8984
Å
Cell c
17.7521
Å
α angle
98.94
°
β angle
90.03
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi4Pb7
Bi
4.00 · 36.4%
Pb
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
0.0005
eV/atom
Corrected total energy
-41.4767
eV
Raw total energy
-41.4767
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0218
eV
DOS at Fermi level
4.8326
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B7_326_spg12

Decomposition

Pb Bi

Computed at

2024-04-19 11:23:58.314564

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: agm009883045).

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 agm009883045
data_agm009883045
_cell_length_a     3.44247
_cell_length_b     5.89843
_cell_length_c     17.75210
_cell_angle_alpha  98.93938
_cell_angle_beta   90.02635
_cell_angle_gamma  90.00546
_cell_volume       356.08110
_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 0.63751 0.54814 0.09426 1.00000
  Bi2 Bi 0.64414 0.45187 0.90576 1.00000
  Bi3 Bi 0.88629 0.81324 0.62995 1.00000
  Bi4 Bi 0.88432 0.18682 0.36998 1.00000
  Pb1 Pb 0.51471 0.09145 0.18459 1.00000
  Pb2 Pb 0.49986 0.27328 0.54772 1.00000
  Pb3 Pb 0.49775 0.72669 0.45228 1.00000
  Pb4 Pb 0.51828 0.90857 0.81540 1.00000
  Pb5 Pb 0.97903 0.64153 0.27874 1.00000
  Pb6 Pb 0.98358 0.35848 0.72119 1.00000
  Pb7 Pb 0.95440 0.00008 0.00014 1.00000
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