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Rb(CeS2)3

Alexandria ALEX

Alex-ID: agm017380017 · Space group: P2_1/m (#11)

Basic Information

Formula
Rb(CeS2)3
Alex-ID
agm017380017
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
554.02
ų
Cell a
10.4648
Å
Cell b
4.2527
Å
Cell c
13.1041
Å
α angle
90.00
°
β angle
108.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(CeS2)3
Rb
2.00 · 10.0%
Ce
6.00 · 30.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0384
eV/atom
Formation energy
-2.1670
eV/atom
Corrected total energy
-130.4084
eV
Raw total energy
-122.4469
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
21.7870
Total magnetisation
0.6822
μB

Additional Information

Prototype ID

AB3C6_509_spg11

Decomposition

Rb(CeS2)3

Computed at

2024-12-09 21:03:01

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: agm017380017).

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 agm017380017
data_agm017380017
_cell_length_a     10.46479
_cell_length_b     4.25274
_cell_length_c     13.10411
_cell_angle_alpha  90.00000
_cell_angle_beta   108.19634
_cell_angle_gamma  90.00000
_cell_volume       554.02223
_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 0.87185 0.75000 0.56733 1.00000
  Rb2 Rb 0.12815 0.25000 0.43267 1.00000
  Ce1 Ce 0.19202 0.75000 0.07306 1.00000
  Ce2 Ce 0.80798 0.25000 0.92694 1.00000
  Ce3 Ce 0.72864 0.75000 0.18797 1.00000
  Ce4 Ce 0.27136 0.25000 0.81203 1.00000
  Ce5 Ce 0.52300 0.75000 0.65083 1.00000
  Ce6 Ce 0.47700 0.25000 0.34917 1.00000
  S1 S 0.35344 0.75000 0.94422 1.00000
  S2 S 0.64656 0.25000 0.05578 1.00000
  S3 S 0.37032 0.75000 0.43831 1.00000
  S4 S 0.62968 0.25000 0.56169 1.00000
  S5 S 0.78668 0.75000 0.78954 1.00000
  S6 S 0.21332 0.25000 0.21046 1.00000
  S7 S 0.91795 0.75000 0.07533 1.00000
  S8 S 0.08205 0.25000 0.92467 1.00000
  S9 S 0.21772 0.75000 0.66171 1.00000
  S10 S 0.78228 0.25000 0.33829 1.00000
  S11 S 0.47859 0.75000 0.21355 1.00000
  S12 S 0.52141 0.25000 0.78645 1.00000
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