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Ti7SiTe12

Alexandria ALEX

Alex-ID: agm005802724 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ti7SiTe12
Alex-ID
agm005802724
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
525.54
ų
Cell a
8.6324
Å
Cell b
8.6324
Å
Cell c
8.6324
Å
α angle
107.67
°
β angle
107.67
°
γ angle
107.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti7SiTe12
Ti
7.00 · 35.0%
Si
1.00 · 5.0%
Te
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1426
eV/atom
Formation energy
-0.5614
eV/atom
Corrected total energy
-109.6148
eV
Raw total energy
-109.6148
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0306
eV
DOS at Fermi level
14.2793
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB7C12_30_spg148

Decomposition

TiSi TiTe2

Computed at

2023-07-16 08:45:15.420086

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: agm005802724).

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 agm005802724
data_agm005802724
_cell_length_a     8.63235
_cell_length_b     8.63235
_cell_length_c     8.63235
_cell_angle_alpha  107.67464
_cell_angle_beta   107.67464
_cell_angle_gamma  107.67463
_cell_volume       525.54385
_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 0.96871 0.67650 0.89123 1.00000
  Ti2 Ti 0.32350 0.10877 0.03129 1.00000
  Ti3 Ti 0.10877 0.03129 0.32350 1.00000
  Ti4 Ti 0.50000 0.50000 0.50000 1.00000
  Ti5 Ti 0.89123 0.96871 0.67650 1.00000
  Ti6 Ti 0.67650 0.89123 0.96871 1.00000
  Ti7 Ti 0.03129 0.32350 0.10877 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.91889 0.31214 0.76891 1.00000
  Te2 Te 0.68786 0.23109 0.08111 1.00000
  Te3 Te 0.46869 0.15125 0.38323 1.00000
  Te4 Te 0.84875 0.61677 0.53131 1.00000
  Te5 Te 0.23109 0.08111 0.68786 1.00000
  Te6 Te 0.61677 0.53131 0.84875 1.00000
  Te7 Te 0.38323 0.46869 0.15125 1.00000
  Te8 Te 0.76891 0.91889 0.31214 1.00000
  Te9 Te 0.15125 0.38323 0.46869 1.00000
  Te10 Te 0.53131 0.84875 0.61677 1.00000
  Te11 Te 0.31214 0.76891 0.91889 1.00000
  Te12 Te 0.08111 0.68786 0.23109 1.00000
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