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Rb2CeTiS5

Alexandria ALEX

Alex-ID: agm005149886 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Rb2CeTiS5
Alex-ID
agm005149886
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
566.54
ų
Cell a
4.1791
Å
Cell b
9.7770
Å
Cell c
14.1938
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2CeTiS5
Rb
4.00 · 22.2%
Ce
2.00 · 11.1%
Ti
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0772
eV/atom
Formation energy
-1.7975
eV/atom
Corrected total energy
-105.1565
eV
Raw total energy
-98.5219
eV

Electronic Structure

Indirect band gap
0.9539
eV
Direct band gap
0.9814
eV
DOS at Fermi level
-0.1477
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_218_spg36

Decomposition

Rb2TiS3 Ce8TiS17 Rb(CeS2)3 CeS3

Computed at

2023-01-26 05:18:53.681631

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: agm005149886).

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 agm005149886
data_agm005149886
_cell_length_a     4.17906
_cell_length_b     9.77702
_cell_length_c     14.19384
_cell_angle_alpha  89.99686
_cell_angle_beta   90.00000
_cell_angle_gamma  102.34037
_cell_volume       566.54387
_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 0.86872 0.73744 0.83142 1.00000
  Rb2 Rb 0.12073 0.24146 0.67917 1.00000
  Rb3 Rb 0.13128 0.26255 0.33141 1.00000
  Rb4 Rb 0.87927 0.75854 0.17914 1.00000
  Ce1 Ce 0.79613 0.59226 0.53355 1.00000
  Ce2 Ce 0.20388 0.40775 0.03354 1.00000
  Ti1 Ti 0.56139 0.12278 0.92691 1.00000
  Ti2 Ti 0.43860 0.87720 0.42687 1.00000
  S1 S 0.33346 0.66692 0.00743 1.00000
  S2 S 0.67818 0.35636 0.89405 1.00000
  S3 S 0.50723 0.01446 0.79395 1.00000
  S4 S 0.30601 0.61203 0.65155 1.00000
  S5 S 0.95224 0.90448 0.50598 1.00000
  S6 S 0.66655 0.33310 0.50744 1.00000
  S7 S 0.32181 0.64363 0.39404 1.00000
  S8 S 0.49276 0.98551 0.29390 1.00000
  S9 S 0.69400 0.38799 0.15155 1.00000
  S10 S 0.04776 0.09553 0.00605 1.00000
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