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Sb(Pb4S3)2

Alexandria ALEX

Alex-ID: agm013280484 · Space group: R-3 (#148)

Basic Information

Formula
Sb(Pb4S3)2
Alex-ID
agm013280484
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
412.02
ų
Cell a
11.0627
Å
Cell b
11.0627
Å
Cell c
11.0627
Å
α angle
35.69
°
β angle
35.69
°
γ angle
35.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb(Pb4S3)2
Sb
1.00 · 6.7%
Pb
8.00 · 53.3%
S
6.00 · 40.0%

Energy & Stability

Energy above hull
0.2165
eV/atom
Formation energy
-0.4796
eV/atom
Corrected total energy
-65.7479
eV
Raw total energy
-61.7671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0458
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_71_spg148

Decomposition

PbS Sb Pb

Computed at

2024-06-01 21:40:31.281394

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: agm013280484).

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 agm013280484
data_agm013280484
_cell_length_a     11.06272
_cell_length_b     11.06272
_cell_length_c     11.06272
_cell_angle_alpha  35.69394
_cell_angle_beta   35.69394
_cell_angle_gamma  35.69394
_cell_volume       412.01609
_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
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.20526 0.55229 0.87898 1.00000
  Pb2 Pb 0.12102 0.79474 0.44771 1.00000
  Pb3 Pb 0.44771 0.12102 0.79474 1.00000
  Pb4 Pb 0.66699 0.66699 0.66699 1.00000
  Pb5 Pb 0.33301 0.33301 0.33301 1.00000
  Pb6 Pb 0.55229 0.87898 0.20526 1.00000
  Pb7 Pb 0.87898 0.20526 0.55229 1.00000
  Pb8 Pb 0.79474 0.44771 0.12102 1.00000
  S1 S 0.05340 0.38157 0.74359 1.00000
  S2 S 0.25641 0.94660 0.61843 1.00000
  S3 S 0.61843 0.25641 0.94660 1.00000
  S4 S 0.38157 0.74359 0.05340 1.00000
  S5 S 0.74359 0.05340 0.38157 1.00000
  S6 S 0.94660 0.61843 0.25641 1.00000
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