Navigation

HEAS Data Platform · Materials Science Database

Rb2Th2CuS6

Alexandria ALEX

Alex-ID: agm004585403 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Th2CuS6
Alex-ID
agm004585403
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
344.43
ų
Cell a
7.2045
Å
Cell b
7.2045
Å
Cell c
8.1715
Å
α angle
97.23
°
β angle
97.23
°
γ angle
122.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Th2CuS6
Rb
2.00 · 18.2%
Th
2.00 · 18.2%
Cu
1.00 · 9.1%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1691
eV/atom
Formation energy
-1.7304
eV/atom
Corrected total energy
-64.7394
eV
Raw total energy
-60.7586
eV

Electronic Structure

Indirect band gap
0.1988
eV
Direct band gap
0.2535
eV
DOS at Fermi level
3.2204
Total magnetisation
0.9795
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Rb2ThS3 Th2S5 Rb2S5 RbThCuS3

Computed at

2022-06-25 00:07:57.702492

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: agm004585403).

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 agm004585403
data_agm004585403
_cell_length_a     7.20446
_cell_length_b     7.20446
_cell_length_c     8.17154
_cell_angle_alpha  97.22595
_cell_angle_beta   97.22595
_cell_angle_gamma  122.69642
_cell_volume       344.43095
_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 0.84605 0.15395 0.00000 1.00000
  Rb2 Rb 0.15395 0.84605 0.00000 1.00000
  Th1 Th 0.33414 0.66586 0.50000 1.00000
  Th2 Th 0.66586 0.33414 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  S1 S 0.76788 0.76788 0.65556 1.00000
  S2 S 0.05696 0.41675 0.69907 1.00000
  S3 S 0.23212 0.23212 0.34444 1.00000
  S4 S 0.41675 0.05696 0.69907 1.00000
  S5 S 0.94304 0.58325 0.30093 1.00000
  S6 S 0.58325 0.94304 0.30093 1.00000
Get direct link