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Ti5SiSb2

Alexandria ALEX

Alex-ID: agm005259183 · Space group: I4/mcm (#140)

Basic Information

Formula
Ti5SiSb2
Alex-ID
agm005259183
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
278.44
ų
Cell a
7.8124
Å
Cell b
7.8124
Å
Cell c
7.8124
Å
α angle
96.14
°
β angle
96.14
°
γ angle
141.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5SiSb2
Ti
10.00 · 62.5%
Si
2.00 · 12.5%
Sb
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6361
eV/atom
Corrected total energy
-116.4625
eV
Raw total energy
-116.4625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
14.3367
Total magnetisation
0.1818
μB

Additional Information

Prototype ID

AB2C5_91_spg140

Decomposition

Ti5SiSb2

Computed at

2023-05-07 10:40:20.343455

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: agm005259183).

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 agm005259183
data_agm005259183
_cell_length_a     7.81243
_cell_length_b     7.81243
_cell_length_c     7.81243
_cell_angle_alpha  96.13508
_cell_angle_beta   96.13508
_cell_angle_gamma  141.83683
_cell_volume       278.44205
_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 0.75000 0.25000 0.50000 1.00000
  Ti2 Ti 0.25000 0.75000 0.50000 1.00000
  Ti3 Ti 0.07270 0.79083 0.86354 1.00000
  Ti4 Ti 0.92730 0.20917 0.13646 1.00000
  Ti5 Ti 0.79083 0.92730 0.71813 1.00000
  Ti6 Ti 0.42730 0.29083 0.71813 1.00000
  Ti7 Ti 0.20917 0.07270 0.28187 1.00000
  Ti8 Ti 0.57270 0.70917 0.28187 1.00000
  Ti9 Ti 0.70917 0.42730 0.13646 1.00000
  Ti10 Ti 0.29083 0.57270 0.86354 1.00000
  Si1 Si 0.75000 0.75000 0.00000 1.00000
  Si2 Si 0.25000 0.25000 0.00000 1.00000
  Sb1 Sb 0.16436 0.33564 0.50000 1.00000
  Sb2 Sb 0.83564 0.66436 0.50000 1.00000
  Sb3 Sb 0.33564 0.83564 0.17127 1.00000
  Sb4 Sb 0.66436 0.16436 0.82873 1.00000
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