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Sr4PbS5

Alexandria ALEX

Alex-ID: agm006098331 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr4PbS5
Alex-ID
agm006098331
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
277.04
ų
Cell a
4.2776
Å
Cell b
4.2776
Å
Cell c
15.4399
Å
α angle
97.96
°
β angle
97.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4PbS5
Sr
4.00 · 40.0%
Pb
1.00 · 10.0%
S
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-2.1611
eV/atom
Corrected total energy
-52.7148
eV
Raw total energy
-49.3975
eV

Electronic Structure

Indirect band gap
1.8585
eV
Direct band gap
1.8585
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_28_spg139

Decomposition

Sr3PbS4 SrS

Computed at

2023-10-18 05:36:47

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: agm006098331).

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 agm006098331
data_agm006098331
_cell_length_a     4.27759
_cell_length_b     4.27759
_cell_length_c     15.43992
_cell_angle_alpha  97.96242
_cell_angle_beta   97.96242
_cell_angle_gamma  90.00001
_cell_volume       277.04138
_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
  Sr1 Sr 0.40092 0.40092 0.80183 1.00000
  Sr2 Sr 0.79986 0.79986 0.59973 1.00000
  Sr3 Sr 0.20014 0.20014 0.40027 1.00000
  Sr4 Sr 0.59908 0.59908 0.19817 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  S1 S 0.10009 0.10009 0.20019 1.00000
  S2 S 0.50000 0.50000 0.00000 1.00000
  S3 S 0.89991 0.89991 0.79981 1.00000
  S4 S 0.30017 0.30017 0.60034 1.00000
  S5 S 0.69983 0.69983 0.39966 1.00000
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