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Rb2TiSCl6

Alexandria ALEX

Alex-ID: agm004483191 · Space group: I4/mmm (#139)

Basic Information

Formula
Rb2TiSCl6
Alex-ID
agm004483191
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
305.30
ų
Cell a
8.1942
Å
Cell b
8.1942
Å
Cell c
7.3653
Å
α angle
56.20
°
β angle
56.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2TiSCl6
S
1.00 · 10.0%
Cl
6.00 · 60.0%
Rb
2.00 · 20.0%
Ti
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2966
eV/atom
Formation energy
-1.7297
eV/atom
Corrected total energy
-38.7772
eV
Raw total energy
-38.1137
eV

Electronic Structure

Indirect band gap
0.5354
eV
Direct band gap
0.5354
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_379_spg139

Decomposition

TiCl4 Rb2TiCl6 S8Cl RbS13

Computed at

2017-09-01 05:47:44

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: agm004483191).

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 agm004483191
data_agm004483191
_cell_length_a     8.19422
_cell_length_b     8.19422
_cell_length_c     7.36527
_cell_angle_alpha  56.20147
_cell_angle_beta   56.20147
_cell_angle_gamma  90.00000
_cell_volume       305.30422
_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
  S1 S 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.25415 0.25415 0.49171 1.00000
  Cl2 Cl 0.74585 0.74585 0.50829 1.00000
  Cl3 Cl 0.20613 0.20613 0.00000 1.00000
  Cl4 Cl 0.79387 0.79387 0.00000 1.00000
  Cl5 Cl 0.79387 0.20613 0.00000 1.00000
  Cl6 Cl 0.20613 0.79387 0.00000 1.00000
  Rb1 Rb 0.75000 0.25000 0.50000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
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