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Bi4PbS7

Alexandria ALEX

Alex-ID: agm003209092 · Space group: Cm (#8)

Basic Information

Formula
Bi4PbS7
Alex-ID
agm003209092
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
324.21
ų
Cell a
7.0481
Å
Cell b
7.0481
Å
Cell c
12.3133
Å
α angle
75.37
°
β angle
75.37
°
γ angle
33.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi4PbS7
Bi
4.00 · 33.3%
Pb
1.00 · 8.3%
S
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-0.7721
eV/atom
Corrected total energy
-57.3897
eV
Raw total energy
-52.7454
eV

Electronic Structure

Indirect band gap
0.9574
eV
Direct band gap
0.9574
eV
DOS at Fermi level
-0.0130
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_25_spg8

Decomposition

PbS Bi2S3

Computed at

2021-12-04 16:33:45.811216

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: agm003209092).

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 agm003209092
data_agm003209092
_cell_length_a     7.04811
_cell_length_b     7.04811
_cell_length_c     12.31329
_cell_angle_alpha  75.37296
_cell_angle_beta   75.37296
_cell_angle_gamma  33.33061
_cell_volume       324.20916
_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 0.87284 0.87284 0.93062 1.00000
  Bi2 Bi 0.11528 0.11528 0.06737 1.00000
  Bi3 Bi 0.00100 0.00100 0.50779 1.00000
  Bi4 Bi 0.69305 0.69305 0.65616 1.00000
  Pb1 Pb 0.34451 0.34451 0.28902 1.00000
  S1 S 0.26306 0.26306 0.85683 1.00000
  S2 S 0.72962 0.72962 0.13212 1.00000
  S3 S 0.04915 0.04915 0.71938 1.00000
  S4 S 0.98778 0.98778 0.28799 1.00000
  S5 S 0.34186 0.34186 0.53784 1.00000
  S6 S 0.64994 0.64994 0.45684 1.00000
  S7 S 0.47202 0.47202 0.03385 1.00000
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