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Rb3Ta2Cu3S8

Alexandria ALEX

Alex-ID: agm009331671 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Rb3Ta2Cu3S8
Alex-ID
agm009331671
Elements
4
Sites
16
Space group
C2 (#5)
Crystal system
monoclinic
Volume
456.32
ų
Cell a
11.3664
Å
Cell b
11.3664
Å
Cell c
7.4982
Å
α angle
80.83
°
β angle
80.83
°
γ angle
28.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Ta2Cu3S8
Rb
3.00 · 18.8%
Ta
2.00 · 12.5%
Cu
3.00 · 18.8%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3189
eV/atom
Corrected total energy
-93.2091
eV
Raw total energy
-87.9014
eV

Electronic Structure

Indirect band gap
2.2011
eV
Direct band gap
2.2468
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3D8_5_spg5

Decomposition

Rb3Ta2Cu3S8

Computed at

2024-08-05 03:53:22.201031

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: agm009331671).

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 agm009331671
data_agm009331671
_cell_length_a     11.36644
_cell_length_b     11.36644
_cell_length_c     7.49818
_cell_angle_alpha  80.83143
_cell_angle_beta   80.83143
_cell_angle_gamma  28.52504
_cell_volume       456.31714
_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 0.28627 0.31208 0.20027 1.00000
  Rb2 Rb 0.68792 0.71373 0.79973 1.00000
  Rb3 Rb 0.00287 0.99713 0.00000 1.00000
  Ta1 Ta 0.85129 0.38993 0.30731 1.00000
  Ta2 Ta 0.61007 0.14871 0.69269 1.00000
  Cu1 Cu 0.73617 0.26383 0.50000 1.00000
  Cu2 Cu 0.34749 0.88560 0.31377 1.00000
  Cu3 Cu 0.11440 0.65251 0.68623 1.00000
  S1 S 0.28246 0.32000 0.64489 1.00000
  S2 S 0.05087 0.11904 0.55563 1.00000
  S3 S 0.68000 0.71754 0.35511 1.00000
  S4 S 0.13290 0.17045 0.06623 1.00000
  S5 S 0.88096 0.94913 0.44437 1.00000
  S6 S 0.45696 0.46388 0.75038 1.00000
  S7 S 0.53612 0.54304 0.24962 1.00000
  S8 S 0.82955 0.86710 0.93377 1.00000
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