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SrPb2S3

Alexandria ALEX

Alex-ID: agm017188872 · Space group: C2/m (#12)

Basic Information

Formula
SrPb2S3
Alex-ID
agm017188872
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
328.52
ų
Cell a
7.3819
Å
Cell b
7.3819
Å
Cell c
7.3838
Å
α angle
80.40
°
β angle
99.60
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPb2S3
Sr
2.00 · 16.7%
Pb
4.00 · 33.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0167
eV/atom
Formation energy
-1.4032
eV/atom
Corrected total energy
-59.8153
eV
Raw total energy
-55.8346
eV

Electronic Structure

Indirect band gap
1.7728
eV
Direct band gap
1.8661
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_23_spg12

Decomposition

SrPb3S4 SrPbS2

Computed at

2024-10-28 17:17:12

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: agm017188872).

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 agm017188872
data_agm017188872
_cell_length_a     7.38195
_cell_length_b     7.38195
_cell_length_c     7.38376
_cell_angle_alpha  80.39848
_cell_angle_beta   99.60152
_cell_angle_gamma  60.00653
_cell_volume       328.52283
_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 0.66672 0.66672 0.50000 1.00000
  Sr2 Sr 0.33328 0.33328 0.50000 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
  Pb2 Pb 0.00000 0.00000 0.50000 1.00000
  Pb3 Pb 0.83340 0.83340 0.00000 1.00000
  Pb4 Pb 0.16660 0.16660 0.00000 1.00000
  S1 S 0.74803 0.25197 0.74773 1.00000
  S2 S 0.25197 0.74803 0.25227 1.00000
  S3 S 0.08281 0.58264 0.74843 1.00000
  S4 S 0.41736 0.91719 0.74843 1.00000
  S5 S 0.58264 0.08281 0.25157 1.00000
  S6 S 0.91719 0.41736 0.25157 1.00000
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