Navigation

HEAS Data Platform · Materials Science Database

Rb3Ce3ThS8

Alexandria ALEX

Alex-ID: agm042037643 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Rb3Ce3ThS8
Alex-ID
agm042037643
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
481.06
ų
Cell a
9.1845
Å
Cell b
9.1845
Å
Cell c
9.1845
Å
α angle
54.77
°
β angle
54.77
°
γ angle
54.77
°

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
0.0041
eV/atom
Formation energy
-2.1670
eV/atom
Corrected total energy
-93.6516
eV
Raw total energy
-88.3439
eV

Electronic Structure

Indirect band gap
0.0572
eV
Direct band gap
0.0595
eV
DOS at Fermi level
19.5419
Total magnetisation
3.0066
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

RbCeS2 Ce2S3 Rb2ThS3

Computed at

2025-01-07 03:33:17

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: agm042037643).

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 agm042037643
data_agm042037643
_cell_length_a     9.18447
_cell_length_b     9.18447
_cell_length_c     9.18447
_cell_angle_alpha  54.76624
_cell_angle_beta   54.76624
_cell_angle_gamma  54.76624
_cell_volume       481.05697
_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 0.50000 0.50000 0.00000 1.00000
  Rb2 Rb 0.00000 0.50000 0.50000 1.00000
  Rb3 Rb 0.50000 0.00000 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Ce2 Ce 0.50000 0.00000 0.00000 1.00000
  Ce3 Ce 0.00000 0.50000 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  S1 S 0.76890 0.76890 0.76890 1.00000
  S2 S 0.23110 0.23110 0.23110 1.00000
  S3 S 0.27403 0.27403 0.76279 1.00000
  S4 S 0.72597 0.72597 0.23721 1.00000
  S5 S 0.76279 0.27403 0.27403 1.00000
  S6 S 0.23721 0.72597 0.72597 1.00000
  S7 S 0.27403 0.76279 0.27403 1.00000
  S8 S 0.72597 0.23721 0.72597 1.00000
Get direct link