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Rb2Y3Cu5S8

Alexandria ALEX

Alex-ID: agm009489963 · Space group: Cm (#8)

Basic Information

Formula
Rb2Y3Cu5S8
Alex-ID
agm009489963
Elements
4
Sites
18
Space group
Cm (#8)
Crystal system
monoclinic
Volume
383.08
ų
Cell a
7.2547
Å
Cell b
7.2547
Å
Cell c
14.9074
Å
α angle
69.21
°
β angle
69.21
°
γ angle
31.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Y3Cu5S8
Rb
2.00 · 11.1%
Y
3.00 · 16.7%
Cu
5.00 · 27.8%
S
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0182
eV/atom
Formation energy
-1.4778
eV/atom
Corrected total energy
-101.7434
eV
Raw total energy
-96.4357
eV

Electronic Structure

Indirect band gap
1.2168
eV
Direct band gap
1.3327
eV
DOS at Fermi level
-0.0007
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5D8_1_spg8

Decomposition

RbY2CuS4 RbCu3S2 YCuS2

Computed at

2024-04-11 01:59:32.482470

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: agm009489963).

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 agm009489963
data_agm009489963
_cell_length_a     7.25472
_cell_length_b     7.25472
_cell_length_c     14.90740
_cell_angle_alpha  69.21405
_cell_angle_beta   69.21405
_cell_angle_gamma  31.68853
_cell_volume       383.07892
_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 0.01133 0.01133 0.99221 1.00000
  Rb2 Rb 0.36592 0.36592 0.41937 1.00000
  Y1 Y 0.03536 0.03536 0.59218 1.00000
  Y2 Y 0.33205 0.33205 0.82139 1.00000
  Y3 Y 0.19946 0.19946 0.21610 1.00000
  Cu1 Cu 0.72366 0.72366 0.04340 1.00000
  Cu2 Cu 0.65407 0.65407 0.40383 1.00000
  Cu3 Cu 0.98268 0.98268 0.21505 1.00000
  Cu4 Cu 0.78408 0.78408 0.66450 1.00000
  Cu5 Cu 0.58330 0.58330 0.74743 1.00000
  S1 S 0.57016 0.57016 0.17508 1.00000
  S2 S 0.30760 0.30760 0.01455 1.00000
  S3 S 0.69349 0.69349 0.83628 1.00000
  S4 S 0.80839 0.80839 0.25977 1.00000
  S5 S 0.06659 0.06659 0.40173 1.00000
  S6 S 0.67606 0.67606 0.56959 1.00000
  S7 S 0.38389 0.38389 0.62647 1.00000
  S8 S 0.98410 0.98410 0.78758 1.00000
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