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Sb2PbS4

Alexandria ALEX

Alex-ID: agm002182799 · Space group: R-3m (#166)

Basic Information

Formula
Sb2PbS4
Alex-ID
agm002182799
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
186.33
ų
Cell a
3.9994
Å
Cell b
3.9994
Å
Cell c
13.6482
Å
α angle
81.57
°
β angle
81.57
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb2PbS4
Pb
1.00 · 14.3%
Sb
2.00 · 28.6%
S
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0466
eV/atom
Formation energy
-0.6735
eV/atom
Corrected total energy
-33.1773
eV
Raw total energy
-30.5234
eV

Electronic Structure

Indirect band gap
0.7718
eV
Direct band gap
0.8365
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_167_spg166

Decomposition

Sb8(PbS5)3 PbS

Computed at

2018-06-01 06:00:06

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: agm002182799).

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 agm002182799
data_agm002182799
_cell_length_a     3.99938
_cell_length_b     3.99938
_cell_length_c     13.64818
_cell_angle_alpha  81.57486
_cell_angle_beta   81.57486
_cell_angle_gamma  60.00000
_cell_volume       186.33113
_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
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.57639 0.57639 0.27084 1.00000
  Sb2 Sb 0.42361 0.42361 0.72916 1.00000
  S1 S 0.71254 0.71254 0.86239 1.00000
  S2 S 0.12439 0.12439 0.62684 1.00000
  S3 S 0.87561 0.87561 0.37316 1.00000
  S4 S 0.28746 0.28746 0.13761 1.00000
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