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Rb2Th2S5

Alexandria ALEX

Alex-ID: agm003317092 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Rb2Th2S5
Alex-ID
agm003317092
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
284.60
ų
Cell a
5.4890
Å
Cell b
8.0755
Å
Cell c
8.4971
Å
α angle
124.05
°
β angle
90.00
°
γ angle
109.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Th2S5
Rb
2.00 · 22.2%
Th
2.00 · 22.2%
S
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0522
eV/atom
Formation energy
-2.1101
eV/atom
Corrected total energy
-56.4081
eV
Raw total energy
-53.0908
eV

Electronic Structure

Indirect band gap
2.2328
eV
Direct band gap
2.4877
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_207_spg12

Decomposition

Rb2ThS3 ThS2

Computed at

2022-01-22 03:29:49.036700

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: agm003317092).

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 agm003317092
data_agm003317092
_cell_length_a     5.48896
_cell_length_b     8.07550
_cell_length_c     8.49706
_cell_angle_alpha  124.05101
_cell_angle_beta   90.00000
_cell_angle_gamma  109.86792
_cell_volume       284.60182
_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 0.37037 0.74073 0.70895 1.00000
  Rb2 Rb 0.62963 0.25927 0.29105 1.00000
  Th1 Th 0.10482 0.20964 0.81577 1.00000
  Th2 Th 0.89518 0.79036 0.18423 1.00000
  S1 S 0.34377 0.68754 0.09514 1.00000
  S2 S 0.65623 0.31246 0.90486 1.00000
  S3 S 0.11269 0.22538 0.50539 1.00000
  S4 S 0.88731 0.77462 0.49461 1.00000
  S5 S 0.00000 0.00000 0.00000 1.00000
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