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Cs3TiCl6

Alexandria ALEX

Alex-ID: agm005960467 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
Cs3TiCl6
Alex-ID
agm005960467
Elements
3
Sites
20
Space group
R-3c (#167)
Crystal system
trigonal
Volume
768.51
ų
Cell a
9.1643
Å
Cell b
9.1643
Å
Cell c
9.1643
Å
α angle
88.17
°
β angle
88.17
°
γ angle
88.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3TiCl6
Cs
6.00 · 30.0%
Ti
2.00 · 10.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-2.2214
eV/atom
Corrected total energy
-80.4033
eV
Raw total energy
-80.4033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.9950
Total magnetisation
2.0001
μB

Additional Information

Prototype ID

AB3C6_196_spg167

Decomposition

Cs3Ti2Cl9 CsCl

Computed at

2023-09-14 01:43:09

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: agm005960467).

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 agm005960467
data_agm005960467
_cell_length_a     9.16432
_cell_length_b     9.16432
_cell_length_c     9.16432
_cell_angle_alpha  88.16669
_cell_angle_beta   88.16669
_cell_angle_gamma  88.16669
_cell_volume       768.50531
_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
  Cs1 Cs 0.40118 0.09882 0.75000 1.00000
  Cs2 Cs 0.09882 0.75000 0.40118 1.00000
  Cs3 Cs 0.75000 0.40118 0.09882 1.00000
  Cs4 Cs 0.90118 0.25000 0.59882 1.00000
  Cs5 Cs 0.25000 0.59882 0.90118 1.00000
  Cs6 Cs 0.59882 0.90118 0.25000 1.00000
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  Ti2 Ti 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.92536 0.74988 0.06373 1.00000
  Cl2 Cl 0.74988 0.06373 0.92536 1.00000
  Cl3 Cl 0.06373 0.92536 0.74988 1.00000
  Cl4 Cl 0.42536 0.56373 0.24988 1.00000
  Cl5 Cl 0.56373 0.24988 0.42536 1.00000
  Cl6 Cl 0.24988 0.42536 0.56373 1.00000
  Cl7 Cl 0.07464 0.25012 0.93627 1.00000
  Cl8 Cl 0.25012 0.93627 0.07464 1.00000
  Cl9 Cl 0.93627 0.07464 0.25012 1.00000
  Cl10 Cl 0.57464 0.43627 0.75012 1.00000
  Cl11 Cl 0.43627 0.75012 0.57464 1.00000
  Cl12 Cl 0.75012 0.57464 0.43627 1.00000
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