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Ti2CS2

Alexandria ALEX

Alex-ID: agm002140482 · Space group: R-3m (#166)

Basic Information

Formula
Ti2CS2
Alex-ID
agm002140482
Elements
3
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
78.18
ų
Cell a
3.2053
Å
Cell b
3.2053
Å
Cell c
8.9797
Å
α angle
79.72
°
β angle
79.72
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2CS2
S
2.00 · 40.0%
C
1.00 · 20.0%
Ti
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1971
eV/atom
Formation energy
-1.2987
eV/atom
Corrected total energy
-39.7623
eV
Raw total energy
-38.4353
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0382
eV
DOS at Fermi level
1.2269
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_46_spg166

Decomposition

Ti2CS Ti3S4 C

Computed at

2018-05-23 02:57:36

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: agm002140482).

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 agm002140482
data_agm002140482
_cell_length_a     3.20529
_cell_length_b     3.20529
_cell_length_c     8.97970
_cell_angle_alpha  79.71910
_cell_angle_beta   79.71910
_cell_angle_gamma  60.00000
_cell_volume       78.18137
_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 0.77097 0.77097 0.68710 1.00000
  S2 S 0.22903 0.22903 0.31290 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.62053 0.62053 0.13842 1.00000
  Ti2 Ti 0.37947 0.37947 0.86158 1.00000
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