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Rb3(TiS2)5

Alexandria ALEX

Alex-ID: agm008192259 · Space group: P1 (#1)

Basic Information

Formula
Rb3(TiS2)5
Alex-ID
agm008192259
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
423.99
ų
Cell a
6.0469
Å
Cell b
9.0245
Å
Cell c
9.1862
Å
α angle
64.04
°
β angle
70.81
°
γ angle
77.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3(TiS2)5
Rb
3.00 · 16.7%
Ti
5.00 · 27.8%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.7765
eV/atom
Corrected total energy
-115.6282
eV
Raw total energy
-108.9936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
8.9766
Total magnetisation
-0.0027
μB

Additional Information

Prototype ID

A3B5C10_20_spg1

Decomposition

Rb3(TiS2)5

Computed at

2025-01-19 08:42:19

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: agm008192259).

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 agm008192259
data_agm008192259
_cell_length_a     6.04689
_cell_length_b     9.02453
_cell_length_c     9.18623
_cell_angle_alpha  64.04437
_cell_angle_beta   70.80954
_cell_angle_gamma  77.31959
_cell_volume       423.99214
_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 0.87132 0.50604 0.83263 1.00000
  Rb2 Rb 0.08720 0.49682 0.20162 1.00000
  Rb3 Rb 0.50662 0.50506 0.56415 1.00000
  Ti1 Ti 0.98443 0.00441 0.99764 1.00000
  Ti2 Ti 0.78135 0.99912 0.40076 1.00000
  Ti3 Ti 0.57882 0.00126 0.80052 1.00000
  Ti4 Ti 0.38444 0.00179 0.19903 1.00000
  Ti5 Ti 0.18134 0.00070 0.59856 1.00000
  S1 S 0.93733 0.82680 0.87218 1.00000
  S2 S 0.74190 0.82552 0.26708 1.00000
  S3 S 0.82714 0.17635 0.52823 1.00000
  S4 S 0.53227 0.82280 0.67213 1.00000
  S5 S 0.62318 0.18033 0.92687 1.00000
  S6 S 0.34086 0.82662 0.06992 1.00000
  S7 S 0.43219 0.17552 0.32956 1.00000
  S8 S 0.13459 0.82272 0.47076 1.00000
  S9 S 0.22305 0.18045 0.72629 1.00000
  S10 S 0.02799 0.17769 0.13007 1.00000
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