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Sr8PbS4

Alexandria ALEX

Alex-ID: agm097938580 · Space group: Pm (#6)

Basic Information

Formula
Sr8PbS4
Alex-ID
agm097938580
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
494.84
ų
Cell a
4.2720
Å
Cell b
11.5009
Å
Cell c
11.4410
Å
α angle
61.68
°
β angle
90.01
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8PbS4
Sr
8.00 · 61.5%
Pb
1.00 · 7.7%
S
4.00 · 30.8%

Energy & Stability

Energy above hull
0.2301
eV/atom
Formation energy
-1.4213
eV/atom
Corrected total energy
-52.2113
eV
Raw total energy
-49.5574
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
6.4305
Total magnetisation
0.1667
μB

Additional Information

Prototype ID

AB4C8_951_spg8

Decomposition

Sr2Pb Sr SrS

Computed at

2025-06-19 09:47:52

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: agm097938580).

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 agm097938580
data_agm097938580
_cell_length_a     4.27195
_cell_length_b     11.50086
_cell_length_c     11.44098
_cell_angle_alpha  61.68152
_cell_angle_beta   90.00521
_cell_angle_gamma  90.00525
_cell_volume       494.83767
_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 0.30791 0.28027 0.97213 1.00000
  Sr2 Sr 0.30742 0.82695 0.16846 1.00000
  Sr3 Sr 0.30753 0.72856 0.54261 1.00000
  Sr4 Sr 0.30792 0.99241 0.72524 1.00000
  Sr5 Sr 0.80771 0.07859 0.37398 1.00000
  Sr6 Sr 0.30781 0.41693 0.26236 1.00000
  Sr7 Sr 0.80736 0.37839 0.60214 1.00000
  Sr8 Sr 0.80773 0.62641 0.91008 1.00000
  Pb1 Pb 0.80814 0.08324 0.90405 1.00000
  S1 S 0.80745 0.85199 0.33318 1.00000
  S2 S 0.80784 0.34235 0.12767 1.00000
  S3 S 0.30733 0.53863 0.42763 1.00000
  S4 S 0.80785 0.85526 0.65048 1.00000
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