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Ti2SbTe2

Alexandria ALEX

Alex-ID: agm002244682 · Space group: R-3m (#166)

Basic Information

Formula
Ti2SbTe2
Alex-ID
agm002244682
Elements
3
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
128.71
ų
Cell a
3.8675
Å
Cell b
3.8675
Å
Cell c
10.1877
Å
α angle
79.03
°
β angle
79.03
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2SbTe2
Sb
1.00 · 20.0%
Te
2.00 · 40.0%
Ti
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0965
eV/atom
Formation energy
-0.5490
eV/atom
Corrected total energy
-28.9404
eV
Raw total energy
-28.9404
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1399
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_46_spg166

Decomposition

Ti3Te4 TiSb2

Computed at

2018-06-26 13:37:59

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: agm002244682).

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 agm002244682
data_agm002244682
_cell_length_a     3.86749
_cell_length_b     3.86749
_cell_length_c     10.18774
_cell_angle_alpha  79.02894
_cell_angle_beta   79.02894
_cell_angle_gamma  59.97589
_cell_volume       128.71129
_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
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.77830 0.77830 0.66540 1.00000
  Te2 Te 0.22170 0.22170 0.33460 1.00000
  Ti1 Ti 0.38877 0.38877 0.83370 1.00000
  Ti2 Ti 0.61123 0.61123 0.16630 1.00000
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