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Sr5PbS6

Alexandria ALEX

Alex-ID: agm003676830 · Space group: C2/m (#12)

Basic Information

Formula
Sr5PbS6
Alex-ID
agm003676830
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
333.20
ų
Cell a
7.4152
Å
Cell b
7.4183
Å
Cell c
7.4185
Å
α angle
60.00
°
β angle
80.41
°
γ angle
70.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5PbS6
Sr
5.00 · 41.7%
Pb
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-2.2118
eV/atom
Corrected total energy
-63.4620
eV
Raw total energy
-59.4812
eV

Electronic Structure

Indirect band gap
2.6657
eV
Direct band gap
2.9152
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

Sr3PbS4 SrS

Computed at

2022-04-10 03:56:21.127305

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: agm003676830).

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 agm003676830
data_agm003676830
_cell_length_a     7.41519
_cell_length_b     7.41825
_cell_length_c     7.41849
_cell_angle_alpha  60.00104
_cell_angle_beta   80.40732
_cell_angle_gamma  70.53105
_cell_volume       333.19950
_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 0.50000 0.16511 0.66979 1.00000
  Sr2 Sr 0.00000 0.33292 0.33417 1.00000
  Sr3 Sr 0.50000 0.50000 0.00000 1.00000
  Sr4 Sr 0.00000 0.66708 0.66583 1.00000
  Sr5 Sr 0.50000 0.83489 0.33021 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  S1 S 0.74879 0.08379 0.33491 1.00000
  S2 S 0.25121 0.58129 0.33491 1.00000
  S3 S 0.25067 0.25157 1.00000 1.00000
  S4 S 0.74933 0.74843 0.00000 1.00000
  S5 S 0.74879 0.41871 0.66509 1.00000
  S6 S 0.25121 0.91621 0.66509 1.00000
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