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TiSeCl

Alexandria ALEX

Alex-ID: agm005607334 · Space group: C2/m (#12)

Basic Information

Formula
TiSeCl
Alex-ID
agm005607334
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
183.16
ų
Cell a
3.4170
Å
Cell b
7.0281
Å
Cell c
8.0796
Å
α angle
81.97
°
β angle
77.79
°
γ angle
75.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiSeCl
Ti
2.00 · 33.3%
Se
2.00 · 33.3%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0905
eV/atom
Formation energy
-1.4848
eV/atom
Corrected total energy
-34.1876
eV
Raw total energy
-34.1876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0453
eV
DOS at Fermi level
2.2043
Total magnetisation
1.9147
μB

Additional Information

Prototype ID

ABC_9445_spg12

Decomposition

Ti3SeCl7 TiSe2 Ti3Se4

Computed at

2023-06-17 05:18:36.514415

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: agm005607334).

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 agm005607334
data_agm005607334
_cell_length_a     3.41704
_cell_length_b     7.02809
_cell_length_c     8.07961
_cell_angle_alpha  81.97084
_cell_angle_beta   77.79200
_cell_angle_gamma  75.93048
_cell_volume       183.15807
_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 0.29805 0.06518 0.33871 1.00000
  Ti2 Ti 0.70195 0.93482 0.66129 1.00000
  Se1 Se 0.08755 0.21202 0.61289 1.00000
  Se2 Se 0.91245 0.78798 0.38711 1.00000
  Cl1 Cl 0.20689 0.75297 0.83326 1.00000
  Cl2 Cl 0.79311 0.24703 0.16674 1.00000
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