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TiNiSb2

Alexandria ALEX

Alex-ID: agm002899079 · Space group: I-42d (#122)

Basic Information

Formula
TiNiSb2
Alex-ID
agm002899079
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
162.13
ų
Cell a
7.1990
Å
Cell b
7.1990
Å
Cell c
5.9749
Å
α angle
52.96
°
β angle
52.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiNiSb2
Sb
4.00 · 50.0%
Ti
2.00 · 25.0%
Ni
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4260
eV/atom
Formation energy
0.0256
eV/atom
Corrected total energy
-43.6421
eV
Raw total energy
-43.6421
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0368
eV
DOS at Fermi level
6.8431
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

TiNiSb TiSb2 NiSb

Computed at

2016-03-19 08:07:27

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: agm002899079).

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 agm002899079
data_agm002899079
_cell_length_a     7.19896
_cell_length_b     7.19896
_cell_length_c     5.97488
_cell_angle_alpha  52.95550
_cell_angle_beta   52.95550
_cell_angle_gamma  90.00000
_cell_volume       162.12779
_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 0.66475 0.12500 0.25000 1.00000
  Sb2 Sb 0.08525 0.62500 0.25000 1.00000
  Sb3 Sb 0.37500 0.33525 0.75000 1.00000
  Sb4 Sb 0.87500 0.91475 0.75000 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.25000 0.75000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.75000 0.25000 0.50000 1.00000
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