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Rb2U3PbS8

Alexandria ALEX

Alex-ID: agm040790792 · Space group: R3m (#160)

Basic Information

Formula
Rb2U3PbS8
Alex-ID
agm040790792
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
477.87
ų
Cell a
8.2161
Å
Cell b
8.2161
Å
Cell c
9.4046
Å
α angle
64.62
°
β angle
115.38
°
γ angle
119.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2U3PbS8
Rb
2.00 · 14.3%
U
3.00 · 21.4%
Pb
1.00 · 7.1%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0141
eV/atom
Formation energy
-1.6656
eV/atom
Corrected total energy
-95.8460
eV
Raw total energy
-90.5383
eV

Electronic Structure

Indirect band gap
0.0034
eV
Direct band gap
0.0078
eV
DOS at Fermi level
11.8208
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2C3D8_261_spg146

Decomposition

US2 Rb2U2PbS6

Computed at

2025-03-13 02:35:04

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: agm040790792).

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 agm040790792
data_agm040790792
_cell_length_a     8.21615
_cell_length_b     8.21615
_cell_length_c     9.40464
_cell_angle_alpha  64.61685
_cell_angle_beta   115.38315
_cell_angle_gamma  119.96332
_cell_volume       477.87488
_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 0.13451 0.86549 0.41315 1.00000
  Rb2 Rb 0.48761 0.51239 0.46509 1.00000
  U1 U 0.98788 0.50772 0.97162 1.00000
  U2 U 0.49228 0.01212 0.97162 1.00000
  U3 U 0.49233 0.50767 0.97150 1.00000
  Pb1 Pb 0.97992 0.02008 0.93895 1.00000
  S1 S 0.27002 0.72998 0.80596 1.00000
  S2 S 0.71300 0.28700 0.14107 1.00000
  S3 S 0.22369 0.77631 0.14403 1.00000
  S4 S 0.22367 0.30558 0.14375 1.00000
  S5 S 0.69442 0.77633 0.14375 1.00000
  S6 S 0.29722 0.25176 0.78944 1.00000
  S7 S 0.74824 0.70278 0.78944 1.00000
  S8 S 0.74753 0.25247 0.78904 1.00000
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