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Rb3Ce2YS6

Alexandria ALEX

Alex-ID: agm034322158 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Ce2YS6
Alex-ID
agm034322158
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
351.17
ų
Cell a
10.0006
Å
Cell b
10.0006
Å
Cell c
9.0848
Å
α angle
70.92
°
β angle
109.08
°
γ angle
155.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Ce2YS6
Rb
3.00 · 25.0%
Ce
2.00 · 16.7%
Y
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-2.1230
eV/atom
Corrected total energy
-71.4739
eV
Raw total energy
-67.4931
eV

Electronic Structure

Indirect band gap
0.0551
eV
Direct band gap
0.0579
eV
DOS at Fermi level
11.9643
Total magnetisation
2.0129
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

RbYS2 RbCeS2

Computed at

2025-01-25 07:33:54

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: agm034322158).

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 agm034322158
data_agm034322158
_cell_length_a     10.00064
_cell_length_b     10.00064
_cell_length_c     9.08475
_cell_angle_alpha  70.92286
_cell_angle_beta   109.07714
_cell_angle_gamma  155.78966
_cell_volume       351.16822
_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 0.50000 1.00000
  Rb2 Rb 0.83315 0.16685 0.16620 1.00000
  Rb3 Rb 0.16685 0.83315 0.83380 1.00000
  Ce1 Ce 0.83488 0.16512 0.66913 1.00000
  Ce2 Ce 0.16512 0.83488 0.33087 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  S1 S 0.34885 0.65115 0.89197 1.00000
  S2 S 0.67846 0.32154 0.55375 1.00000
  S3 S 0.65115 0.34885 0.10803 1.00000
  S4 S 0.00986 0.99014 0.21237 1.00000
  S5 S 0.99014 0.00986 0.78763 1.00000
  S6 S 0.32154 0.67846 0.44625 1.00000
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