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Ti6Si2Sb

Alexandria ALEX

Alex-ID: agm005694807 · Space group: Immm (#71)

Basic Information

Formula
Ti6Si2Sb
Alex-ID
agm005694807
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
302.73
ų
Cell a
7.3774
Å
Cell b
7.3774
Å
Cell c
7.3774
Å
α angle
99.87
°
β angle
114.24
°
γ angle
114.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6Si2Sb
Ti
12.00 · 66.7%
Si
4.00 · 22.2%
Sb
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1177
eV/atom
Formation energy
-0.5153
eV/atom
Corrected total energy
-133.9514
eV
Raw total energy
-133.9514
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
16.9886
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Ti6SiSb2 Ti5Si3 Ti

Computed at

2023-07-09 13:45:04.730931

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: agm005694807).

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 agm005694807
data_agm005694807
_cell_length_a     7.37740
_cell_length_b     7.37740
_cell_length_c     7.37740
_cell_angle_alpha  99.86686
_cell_angle_beta   114.24122
_cell_angle_gamma  114.71226
_cell_volume       302.73312
_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 0.49932 0.29547 0.20385 1.00000
  Ti2 Ti 0.50068 0.70453 0.79615 1.00000
  Ti3 Ti 0.90838 0.70453 0.20385 1.00000
  Ti4 Ti 0.09162 0.29547 0.79615 1.00000
  Ti5 Ti 0.20793 0.75028 0.95822 1.00000
  Ti6 Ti 0.79207 0.24972 0.04178 1.00000
  Ti7 Ti 0.79207 0.75028 0.54235 1.00000
  Ti8 Ti 0.20793 0.24972 0.45765 1.00000
  Ti9 Ti 0.29410 0.96866 0.67456 1.00000
  Ti10 Ti 0.70590 0.03134 0.32544 1.00000
  Ti11 Ti 0.70590 0.38047 0.67456 1.00000
  Ti12 Ti 0.29410 0.61953 0.32544 1.00000
  Si1 Si 0.50000 0.37440 0.87440 1.00000
  Si2 Si 0.50000 0.62560 0.12560 1.00000
  Si3 Si 0.35045 1.00000 0.35045 1.00000
  Si4 Si 0.64955 0.00000 0.64955 1.00000
  Sb1 Sb 0.00000 0.50000 0.50000 1.00000
  Sb2 Sb 0.00000 0.00000 0.00000 1.00000
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