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Rb3Ce3ThS8

Alexandria ALEX

Alex-ID: agm045401719 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Rb3Ce3ThS8
Alex-ID
agm045401719
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
478.56
ų
Cell a
8.4352
Å
Cell b
8.4352
Å
Cell c
9.1570
Å
α angle
62.74
°
β angle
117.26
°
γ angle
120.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Ce3ThS8
Rb
3.00 · 20.0%
Ce
3.00 · 20.0%
Th
1.00 · 6.7%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
-2.1601
eV/atom
Corrected total energy
-93.5482
eV
Raw total energy
-88.2405
eV

Electronic Structure

Indirect band gap
0.0419
eV
Direct band gap
0.0598
eV
DOS at Fermi level
19.4564
Total magnetisation
3.0127
μB

Additional Information

Prototype ID

AB3C3D8_88_spg12

Decomposition

RbCeS2 Ce2S3 Rb2ThS3

Computed at

2025-02-13 10:14:07

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: agm045401719).

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 agm045401719
data_agm045401719
_cell_length_a     8.43522
_cell_length_b     8.43522
_cell_length_c     9.15697
_cell_angle_alpha  62.73967
_cell_angle_beta   117.26033
_cell_angle_gamma  120.08178
_cell_volume       478.55798
_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 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.00000 0.50000 0.00000 1.00000
  Rb3 Rb 0.50000 0.00000 0.00000 1.00000
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.50000 0.50000 1.00000
  Ce3 Ce 0.50000 0.00000 0.50000 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  S1 S 0.27177 0.72823 0.30474 1.00000
  S2 S 0.72823 0.27177 0.69526 1.00000
  S3 S 0.77237 0.22763 0.31256 1.00000
  S4 S 0.22763 0.77237 0.68744 1.00000
  S5 S 0.27240 0.23586 0.31029 1.00000
  S6 S 0.72760 0.76414 0.68971 1.00000
  S7 S 0.76414 0.72760 0.31029 1.00000
  S8 S 0.23586 0.27240 0.68971 1.00000
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