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Rb2CuSnS4

Alexandria ALEX

Alex-ID: agm004761663 · Space group: I-4 (#82)

Basic Information

Formula
Rb2CuSnS4
Alex-ID
agm004761663
Elements
4
Sites
8
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
224.02
ų
Cell a
7.3776
Å
Cell b
7.3782
Å
Cell c
6.6447
Å
α angle
123.72
°
β angle
123.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2CuSnS4
Rb
2.00 · 25.0%
Cu
1.00 · 12.5%
Sn
1.00 · 12.5%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0555
eV/atom
Formation energy
-1.0235
eV/atom
Corrected total energy
-34.7961
eV
Raw total energy
-32.1423
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3033
eV
DOS at Fermi level
2.7754
Total magnetisation
0.8393
μB

Additional Information

Prototype ID

ABC2D4_368_spg23

Decomposition

Rb3CuS13 Cu3SnS4 Rb(CuS)3 Rb2SnS3

Computed at

2023-01-30 15:30:55.638384

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: agm004761663).

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 agm004761663
data_agm004761663
_cell_length_a     7.37763
_cell_length_b     7.37818
_cell_length_c     6.64466
_cell_angle_alpha  123.72215
_cell_angle_beta   123.72157
_cell_angle_gamma  89.99786
_cell_volume       224.01960
_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 0.48586 0.98584 0.97164 1.00000
  Rb2 Rb 0.23571 0.23576 0.47154 1.00000
  Cu1 Cu 0.73613 0.73615 0.47221 1.00000
  Sn1 Sn 0.98588 0.48588 0.97178 1.00000
  S1 S 0.69142 0.58392 0.67246 1.00000
  S2 S 0.88769 0.49068 0.27091 1.00000
  S3 S 0.38320 0.78022 0.27086 1.00000
  S4 S 0.98117 0.08861 0.67270 1.00000
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