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Rb4BaCe3S8

Alexandria ALEX

Alex-ID: agm045286166 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Rb4BaCe3S8
Alex-ID
agm045286166
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
497.07
ų
Cell a
9.1423
Å
Cell b
9.1423
Å
Cell c
9.1423
Å
α angle
56.54
°
β angle
56.54
°
γ angle
56.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4BaCe3S8
Rb
4.00 · 25.0%
Ba
1.00 · 6.3%
Ce
3.00 · 18.8%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0075
eV/atom
Formation energy
-2.0756
eV/atom
Corrected total energy
-89.8245
eV
Raw total energy
-84.5168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8984
Total magnetisation
2.0105
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Rb3Ba(CeS3)2 RbCeS2

Computed at

2025-03-02 04:30:53

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: agm045286166).

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 agm045286166
data_agm045286166
_cell_length_a     9.14230
_cell_length_b     9.14230
_cell_length_c     9.14230
_cell_angle_alpha  56.53641
_cell_angle_beta   56.53641
_cell_angle_gamma  56.53641
_cell_volume       497.07162
_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 0.50000 1.00000
  Rb3 Rb 0.50000 0.50000 0.00000 1.00000
  Rb4 Rb 0.50000 0.00000 0.50000 1.00000
  Ba1 Ba 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.50000 0.00000 1.00000
  Ce3 Ce 0.50000 0.00000 0.00000 1.00000
  S1 S 0.74574 0.20494 0.74574 1.00000
  S2 S 0.74574 0.74574 0.20494 1.00000
  S3 S 0.76866 0.76866 0.76866 1.00000
  S4 S 0.20494 0.74574 0.74574 1.00000
  S5 S 0.79506 0.25426 0.25426 1.00000
  S6 S 0.23134 0.23134 0.23134 1.00000
  S7 S 0.25426 0.25426 0.79506 1.00000
  S8 S 0.25426 0.79506 0.25426 1.00000
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