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Rb(CuS3)2

Alexandria ALEX

Alex-ID: agm097103601 · Space group: P1 (#1)

Basic Information

Formula
Rb(CuS3)2
Alex-ID
agm097103601
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
248.34
ų
Cell a
5.9679
Å
Cell b
6.1651
Å
Cell c
7.5868
Å
α angle
107.69
°
β angle
91.32
°
γ angle
69.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(CuS3)2
Rb
1.00 · 11.1%
Cu
2.00 · 22.2%
S
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0865
eV/atom
Formation energy
-0.6697
eV/atom
Corrected total energy
-40.0797
eV
Raw total energy
-36.0989
eV

Electronic Structure

Indirect band gap
0.0756
eV
Direct band gap
0.3469
eV
DOS at Fermi level
1.4981
Total magnetisation
0.9879
μB

Additional Information

Prototype ID

AB2C6_5760_spg1

Decomposition

Rb3CuS13 CuS

Computed at

2025-04-07 07:40:50

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: agm097103601).

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 agm097103601
data_agm097103601
_cell_length_a     5.96792
_cell_length_b     6.16513
_cell_length_c     7.58681
_cell_angle_alpha  107.68574
_cell_angle_beta   91.32430
_cell_angle_gamma  69.68435
_cell_volume       248.34309
_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 0.23671 0.20356 0.14038 1.00000
  Cu1 Cu 0.88705 0.69663 0.88932 1.00000
  Cu2 Cu 0.83404 0.93265 0.63520 1.00000
  S1 S 0.56448 0.57363 0.88757 1.00000
  S2 S 0.43649 0.59663 0.63817 1.00000
  S3 S 0.00250 0.79181 0.17162 1.00000
  S4 S 0.10321 0.54934 0.61707 1.00000
  S5 S 0.71207 0.94508 0.36359 1.00000
  S6 S 0.72345 0.21067 0.90708 1.00000
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