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Rb2Pb2S3

Alexandria ALEX

Alex-ID: agm010091672 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Pb2S3
Alex-ID
agm010091672
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
255.48
ų
Cell a
4.2053
Å
Cell b
8.0151
Å
Cell c
8.2882
Å
α angle
107.95
°
β angle
89.97
°
γ angle
105.21
°

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
0.0175
eV/atom
Formation energy
-1.0415
eV/atom
Corrected total energy
-29.0250
eV
Raw total energy
-27.0346
eV

Electronic Structure

Indirect band gap
0.8797
eV
Direct band gap
1.0279
eV
DOS at Fermi level
-0.0317
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_0_spg12

Decomposition

Rb2PbS2 PbS

Computed at

2024-05-28 00:02:44.347893

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: agm010091672).

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 agm010091672
data_agm010091672
_cell_length_a     4.20533
_cell_length_b     8.01513
_cell_length_c     8.28816
_cell_angle_alpha  107.94500
_cell_angle_beta   89.97461
_cell_angle_gamma  105.21027
_cell_volume       255.47705
_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 0.62012 0.24059 0.85752 1.00000
  Rb2 Rb 0.37988 0.75941 0.14248 1.00000
  Pb1 Pb 0.86268 0.72455 0.68488 1.00000
  Pb2 Pb 0.13732 0.27545 0.31512 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.73982 0.48024 0.26571 1.00000
  S3 S 0.26018 0.51976 0.73429 1.00000
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