TiS5(ClO3)2

Alexandria ALEX

Alex-ID: agm005259870 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

TiS5(ClO3)2

Alex-ID

agm005259870

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

569.32

Å³

Cell a

5.8062

Cell b

9.9285

Cell c

10.0022

α angle

82.05

β angle

93.89

γ angle

88.37

Composition

Element Composition (atomic fraction)

Composition Info

Formula

TiS5(ClO3)2

2.00 · 7.1%

10.00 · 35.7%

4.00 · 14.3%

12.00 · 42.9%

Energy & Stability

Energy above hull

0.2317

eV/atom

Formation energy

-1.5688

eV/atom

Corrected total energy

-165.5046

Raw total energy

-150.4426

Electronic Structure

Indirect band gap

1.4795

Direct band gap

1.4895

DOS at Fermi level

-0.0004

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C5D6_30_spg2

Decomposition

TiSO5 S8O TiCl4 SO2

Computed at

2023-05-12 12:13:46.759429

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: agm005259870).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005259870
data_agm005259870
_cell_length_a     5.80616
_cell_length_b     9.92847
_cell_length_c     10.00217
_cell_angle_alpha  82.05179
_cell_angle_beta   93.88790
_cell_angle_gamma  88.36910
_cell_volume       569.31716
_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
  Ti1 Ti 0.21476 0.26340 0.86844 1.00000
  Ti2 Ti 0.78524 0.73660 0.13156 1.00000
  S1 S 0.88231 0.22564 0.61092 1.00000
  S2 S 0.11769 0.77436 0.38908 1.00000
  S3 S 0.56310 0.21083 0.14105 1.00000
  S4 S 0.43690 0.78917 0.85895 1.00000
  S5 S 0.95173 0.20350 0.15176 1.00000
  S6 S 0.04827 0.79650 0.84824 1.00000
  S7 S 0.52446 0.21852 0.60335 1.00000
  S8 S 0.47554 0.78148 0.39665 1.00000
  S9 S 0.23920 0.64101 0.74313 1.00000
  S10 S 0.76080 0.35899 0.25687 1.00000
  Cl1 Cl 0.75055 0.09213 0.38163 1.00000
  Cl2 Cl 0.24945 0.90787 0.61837 1.00000
  Cl3 Cl 0.66710 0.62546 0.57200 1.00000
  Cl4 Cl 0.33290 0.37454 0.42800 1.00000
  O1 O 0.95599 0.30864 0.72884 1.00000
  O2 O 0.04401 0.69136 0.27116 1.00000
  O3 O 0.49479 0.29759 0.00586 1.00000
  O4 O 0.50521 0.70241 0.99414 1.00000
  O5 O 0.00708 0.29550 0.02335 1.00000
  O6 O 0.99292 0.70450 0.97665 1.00000
  O7 O 0.46311 0.28364 0.72511 1.00000
  O8 O 0.53689 0.71636 0.27489 1.00000
  O9 O 0.23764 0.51287 0.83792 1.00000
  O10 O 0.76236 0.48713 0.16208 1.00000
  O11 O 0.22025 0.09615 0.89403 1.00000
  O12 O 0.77975 0.90385 0.10597 1.00000

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