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Rb2Pb2S3

Alexandria ALEX

Alex-ID: agm008809129 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Pb2S3
Alex-ID
agm008809129
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
249.06
ų
Cell a
7.5087
Å
Cell b
7.5087
Å
Cell c
8.0319
Å
α angle
78.68
°
β angle
78.68
°
γ angle
34.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Pb2S3
Rb
2.00 · 28.6%
Pb
2.00 · 28.6%
S
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
-1.0280
eV/atom
Corrected total energy
-28.9305
eV
Raw total energy
-26.9401
eV

Electronic Structure

Indirect band gap
1.4010
eV
Direct band gap
1.4873
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_0_spg12

Decomposition

Rb2PbS2 PbS

Computed at

2024-05-15 18:00:53.974154

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: agm008809129).

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 agm008809129
data_agm008809129
_cell_length_a     7.50874
_cell_length_b     7.50874
_cell_length_c     8.03186
_cell_angle_alpha  78.67861
_cell_angle_beta   78.67861
_cell_angle_gamma  34.19276
_cell_volume       249.06429
_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
  Rb1 Rb 0.86768 0.86768 0.87028 1.00000
  Rb2 Rb 0.13232 0.13232 0.12972 1.00000
  Pb1 Pb 0.63097 0.63097 0.57779 1.00000
  Pb2 Pb 0.36903 0.36903 0.42221 1.00000
  S1 S 0.00000 0.00000 0.50000 1.00000
  S2 S 0.75715 0.75715 0.27921 1.00000
  S3 S 0.24285 0.24285 0.72079 1.00000
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