Navigation

HEAS Data Platform · Materials Science Database

Rb2CrPbS4

Alexandria ALEX

Alex-ID: agm004770004 · Space group: Fddd (#70)

Basic Information

Formula
Rb2CrPbS4
Alex-ID
agm004770004
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
564.77
ų
Cell a
6.8060
Å
Cell b
7.5819
Å
Cell c
12.7116
Å
α angle
83.10
°
β angle
74.47
°
γ angle
63.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2CrPbS4
Rb
4.00 · 25.0%
Cr
2.00 · 12.5%
Pb
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1530
eV/atom
Formation energy
-1.0341
eV/atom
Corrected total energy
-80.0983
eV
Raw total energy
-74.7906
eV

Electronic Structure

Indirect band gap
0.0171
eV
Direct band gap
0.1670
eV
DOS at Fermi level
0.9599
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D4_489_spg70

Decomposition

Rb4CrS4 RbCr3S5 Rb3CrS4 PbS

Computed at

2023-01-30 13:40:19.766474

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: agm004770004).

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 agm004770004
data_agm004770004
_cell_length_a     6.80598
_cell_length_b     7.58189
_cell_length_c     12.71161
_cell_angle_alpha  83.09892
_cell_angle_beta   74.47212
_cell_angle_gamma  63.33125
_cell_volume       564.76977
_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 0.18481 1.00000 0.63037 1.00000
  Rb2 Rb 0.81519 0.00000 0.36963 1.00000
  Rb3 Rb 0.56519 0.50000 0.86963 1.00000
  Rb4 Rb 0.93481 0.50000 0.13037 1.00000
  Cr1 Cr 0.25000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.00000 0.00000 1.00000
  Pb1 Pb 0.75000 0.50000 0.50000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
  S1 S 0.35630 0.80839 0.10030 1.00000
  S2 S 0.26498 0.19161 0.89970 1.00000
  S3 S 0.83532 0.80839 0.89970 1.00000
  S4 S 0.54340 0.19161 0.10030 1.00000
  S5 S 0.39370 0.69161 0.39970 1.00000
  S6 S 0.48502 0.30839 0.60030 1.00000
  S7 S 0.91468 0.69161 0.60030 1.00000
  S8 S 0.20660 0.30839 0.39970 1.00000
Get direct link