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RbCu2S3

Alexandria ALEX

Alex-ID: agm005689577 · Space group: Cmcm (#63)

Basic Information

Formula
RbCu2S3
Alex-ID
agm005689577
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
271.20
ų
Cell a
5.3853
Å
Cell b
6.9728
Å
Cell c
8.0198
Å
α angle
115.77
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCu2S3
Rb
2.00 · 16.7%
Cu
4.00 · 33.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0262
eV/atom
Formation energy
-0.7714
eV/atom
Corrected total energy
-52.5968
eV
Raw total energy
-48.6160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0991
eV
DOS at Fermi level
7.2731
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1502_spg63

Decomposition

Rb3CuS13 Rb(CuS)3 Rb2S5

Computed at

2023-08-25 03:58:19.958441

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: agm005689577).

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 agm005689577
data_agm005689577
_cell_length_a     5.38531
_cell_length_b     6.97279
_cell_length_c     8.01979
_cell_angle_alpha  115.76775
_cell_angle_beta   90.00001
_cell_angle_gamma  90.00000
_cell_volume       271.20300
_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 0.75000 0.27168 0.54336 1.00000
  Rb2 Rb 0.25000 0.72832 0.45664 1.00000
  Cu1 Cu 0.50000 0.18993 0.00000 1.00000
  Cu2 Cu 0.50000 0.81007 1.00000 1.00000
  Cu3 Cu 0.00000 0.81007 1.00000 1.00000
  Cu4 Cu 0.00000 0.18993 0.00000 1.00000
  S1 S 0.25000 0.54691 0.79176 1.00000
  S2 S 0.75000 0.45309 0.20824 1.00000
  S3 S 0.75000 0.75516 0.20824 1.00000
  S4 S 0.25000 0.24484 0.79176 1.00000
  S5 S 0.25000 0.09823 0.19647 1.00000
  S6 S 0.75000 0.90177 0.80353 1.00000
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