Navigation

HEAS Data Platform · Materials Science Database

Rb2Pb3S4

Alexandria ALEX

Alex-ID: agm005646203 · Space group: C2/c (#15)

Basic Information

Formula
Rb2Pb3S4
Alex-ID
agm005646203
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
597.25
ų
Cell a
7.8533
Å
Cell b
8.7281
Å
Cell c
8.7281
Å
α angle
91.04
°
β angle
87.79
°
γ angle
87.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Pb3S4
Rb
4.00 · 22.2%
Pb
6.00 · 33.3%
S
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0542
eV/atom
Formation energy
-0.9628
eV/atom
Corrected total energy
-76.4708
eV
Raw total energy
-71.1631
eV

Electronic Structure

Indirect band gap
1.3930
eV
Direct band gap
1.5172
eV
DOS at Fermi level
-0.0004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_212_spg15

Decomposition

Rb2PbS2 PbS

Computed at

2023-06-29 02:32:10.513837

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: agm005646203).

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 agm005646203
data_agm005646203
_cell_length_a     7.85327
_cell_length_b     8.72810
_cell_length_c     8.72810
_cell_angle_alpha  91.04069
_cell_angle_beta   87.79011
_cell_angle_gamma  87.79010
_cell_volume       597.25473
_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 0.38380 0.53602 0.75330 1.00000
  Rb2 Rb 0.88380 0.75330 0.53602 1.00000
  Rb3 Rb 0.11620 0.24670 0.46398 1.00000
  Rb4 Rb 0.61620 0.46398 0.24670 1.00000
  Pb1 Pb 0.08829 0.25622 0.01045 1.00000
  Pb2 Pb 0.58829 0.01045 0.25622 1.00000
  Pb3 Pb 0.25000 0.78907 0.21093 1.00000
  Pb4 Pb 0.75000 0.21093 0.78907 1.00000
  Pb5 Pb 0.41171 0.98955 0.74378 1.00000
  Pb6 Pb 0.91171 0.74378 0.98955 1.00000
  S1 S 0.95039 0.45883 0.77636 1.00000
  S2 S 0.45039 0.77636 0.45883 1.00000
  S3 S 0.93110 0.98903 0.23762 1.00000
  S4 S 0.43110 0.23762 0.98903 1.00000
  S5 S 0.56890 0.76238 0.01097 1.00000
  S6 S 0.06890 0.01097 0.76238 1.00000
  S7 S 0.54961 0.22364 0.54117 1.00000
  S8 S 0.04961 0.54117 0.22364 1.00000
Get direct link