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Ti2S2Cl

Alexandria ALEX

Alex-ID: agm003404635 · Space group: C2/m (#12)

Basic Information

Formula
Ti2S2Cl
Alex-ID
agm003404635
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
181.31
ų
Cell a
4.7844
Å
Cell b
6.1926
Å
Cell c
7.0790
Å
α angle
108.76
°
β angle
90.00
°
γ angle
112.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2S2Cl
Ti
4.00 · 40.0%
S
4.00 · 40.0%
Cl
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0770
eV/atom
Formation energy
-1.8205
eV/atom
Corrected total energy
-68.8022
eV
Raw total energy
-66.1484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
5.3684
Total magnetisation
0.2212
μB

Additional Information

Prototype ID

AB2C2_1859_spg12

Decomposition

Ti3S4 TiCl3 TiS

Computed at

2022-02-12 00:55:26.209332

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: agm003404635).

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 agm003404635
data_agm003404635
_cell_length_a     4.78436
_cell_length_b     6.19264
_cell_length_c     7.07900
_cell_angle_alpha  108.76049
_cell_angle_beta   90.00000
_cell_angle_gamma  112.72410
_cell_volume       181.31380
_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 0.14426 0.28852 0.57187 1.00000
  Ti2 Ti 0.85574 0.71148 0.42813 1.00000
  Ti3 Ti 0.49679 0.99358 0.29037 1.00000
  Ti4 Ti 0.50321 0.00642 0.70963 1.00000
  S1 S 0.68152 0.36304 0.59365 1.00000
  S2 S 0.31848 0.63696 0.40635 1.00000
  S3 S 0.00772 0.01545 0.76347 1.00000
  S4 S 0.99228 0.98455 0.23653 1.00000
  Cl1 Cl 0.34678 0.69356 0.90043 1.00000
  Cl2 Cl 0.65322 0.30644 0.09957 1.00000
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