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Rb5ThS5

Alexandria ALEX

Alex-ID: agm003673383 · Space group: C2/m (#12)

Basic Information

Formula
Rb5ThS5
Alex-ID
agm003673383
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
412.90
ų
Cell a
6.2307
Å
Cell b
8.2999
Å
Cell c
9.1051
Å
α angle
107.47
°
β angle
90.00
°
γ angle
112.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5ThS5
Rb
5.00 · 45.5%
Th
1.00 · 9.1%
S
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1245
eV/atom
Formation energy
-1.5346
eV/atom
Corrected total energy
-49.7776
eV
Raw total energy
-46.4603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
11.1293
Total magnetisation
1.1891
μB

Additional Information

Prototype ID

AB5C5_0_spg12

Decomposition

Rb2ThS3 Rb2S RbS

Computed at

2022-04-09 18:02:31.584669

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: agm003673383).

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 agm003673383
data_agm003673383
_cell_length_a     6.23065
_cell_length_b     8.29988
_cell_length_c     9.10511
_cell_angle_alpha  107.47069
_cell_angle_beta   90.00000
_cell_angle_gamma  112.04569
_cell_volume       412.90455
_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 0.69778 0.39557 0.31519 1.00000
  Rb2 Rb 0.67826 0.35653 0.85310 1.00000
  Rb3 Rb 0.00000 0.00000 0.50000 1.00000
  Rb4 Rb 0.32174 0.64347 0.14690 1.00000
  Rb5 Rb 0.30222 0.60443 0.68481 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  S1 S 0.87010 0.74020 0.14812 1.00000
  S2 S 0.86258 0.72515 0.71217 1.00000
  S3 S 0.50000 0.00000 0.00000 1.00000
  S4 S 0.13742 0.27485 0.28783 1.00000
  S5 S 0.12990 0.25980 0.85188 1.00000
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