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HEAS Data Platform · Materials Science Database

Ti10SiNiSb4

Alexandria ALEX

Alex-ID: agm021895239 · Space group: I422 (#97)

Alexandria Database API

Basic Information

Formula
Ti10SiNiSb4
Alex-ID
agm021895239
Elements
4
Sites
16
Space group
I422 (#97)
Crystal system
tetragonal
Volume
278.33
ų
Cell a
7.8110
Å
Cell b
7.8110
Å
Cell c
7.8110
Å
α angle
96.14
°
β angle
96.14
°
γ angle
141.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti10SiNiSb4
Ti
10.00 · 62.5%
Si
1.00 · 6.3%
Ni
1.00 · 6.3%
Sb
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5638
eV/atom
Corrected total energy
-115.6662
eV
Raw total energy
-115.6662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0276
eV
DOS at Fermi level
15.3452
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4D10_21_spg97

Decomposition

Ti10SiNiSb4

Computed at

2024-12-20 14:03:13

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: agm021895239).

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 agm021895239
data_agm021895239
_cell_length_a     7.81105
_cell_length_b     7.81105
_cell_length_c     7.81105
_cell_angle_alpha  96.13721
_cell_angle_beta   96.13721
_cell_angle_gamma  141.82997
_cell_volume       278.33127
_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 0.67829 0.96015 0.13669 1.00000
  Ti2 Ti 0.82346 0.54159 0.86331 1.00000
  Ti3 Ti 0.17654 0.03985 0.71813 1.00000
  Ti4 Ti 0.32171 0.45841 0.28187 1.00000
  Ti5 Ti 0.96015 0.82346 0.28187 1.00000
  Ti6 Ti 0.54159 0.67829 0.71813 1.00000
  Ti7 Ti 0.03985 0.32171 0.86331 1.00000
  Ti8 Ti 0.45841 0.17654 0.13669 1.00000
  Ti9 Ti 0.00000 0.50000 0.50000 1.00000
  Ti10 Ti 0.50000 0.00000 0.50000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.58558 0.41442 0.50000 1.00000
  Sb2 Sb 0.91442 0.08558 0.50000 1.00000
  Sb3 Sb 0.08558 0.58558 0.17115 1.00000
  Sb4 Sb 0.41442 0.91442 0.82885 1.00000
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