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TiSi2

Alexandria ALEX

Alex-ID: agm005225733 · Space group: I4_1/amd (#141)

Basic Information

Formula
TiSi2
Alex-ID
agm005225733
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
99.89
ų
Cell a
5.3883
Å
Cell b
5.3883
Å
Cell c
5.3883
Å
α angle
125.54
°
β angle
125.54
°
γ angle
80.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiSi2
Ti
2.00 · 33.3%
Si
4.00 · 66.7%

Energy & Stability

Energy above hull
0.7205
eV/atom
Formation energy
0.1571
eV/atom
Corrected total energy
-36.5394
eV
Raw total energy
-36.5394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0542
eV
DOS at Fermi level
4.7892
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_349_spg141

Decomposition

TiSi2

Computed at

2023-04-20 22:00:58.334661

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: agm005225733).

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 agm005225733
data_agm005225733
_cell_length_a     5.38831
_cell_length_b     5.38831
_cell_length_c     5.38831
_cell_angle_alpha  125.53965
_cell_angle_beta   125.53965
_cell_angle_gamma  80.64608
_cell_volume       99.88818
_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 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.75000 0.25000 0.50000 1.00000
  Si1 Si 0.67846 0.67846 0.00000 1.00000
  Si2 Si 0.32154 0.32154 0.00000 1.00000
  Si3 Si 0.07154 0.57154 0.50000 1.00000
  Si4 Si 0.42846 0.92846 0.50000 1.00000
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