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Ti3Ni3Sb4

Alexandria ALEX

Alex-ID: agm005679907 · Space group: I-43d (#220)

Alexandria Database API

Basic Information

Formula
Ti3Ni3Sb4
Alex-ID
agm005679907
Elements
3
Sites
20
Space group
I-43d (#220)
Crystal system
cubic
Volume
354.91
ų
Cell a
7.7253
Å
Cell b
7.7253
Å
Cell c
7.7253
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Ni3Sb4
Ti
6.00 · 30.0%
Ni
6.00 · 30.0%
Sb
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0555
eV/atom
Formation energy
-0.4004
eV/atom
Corrected total energy
-123.0609
eV
Raw total energy
-123.0608
eV

Electronic Structure

Indirect band gap
0.3714
eV
Direct band gap
0.5704
eV
DOS at Fermi level
3.3279
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_1_spg220

Decomposition

TiNiSb TiSb2 NiSb

Computed at

2023-06-29 09:11:23.051161

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: agm005679907).

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 agm005679907
data_agm005679907
_cell_length_a     7.72530
_cell_length_b     7.72530
_cell_length_c     7.72530
_cell_angle_alpha  109.47121
_cell_angle_beta   109.47123
_cell_angle_gamma  109.47122
_cell_volume       354.91434
_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 0.62500 0.75000 0.87500 1.00000
  Ti2 Ti 0.87500 0.25000 0.62500 1.00000
  Ti3 Ti 0.12500 0.37500 0.25000 1.00000
  Ti4 Ti 0.37500 0.12500 0.75000 1.00000
  Ti5 Ti 0.25000 0.87500 0.12500 1.00000
  Ti6 Ti 0.75000 0.62500 0.37500 1.00000
  Ni1 Ni 0.12500 0.75000 0.37500 1.00000
  Ni2 Ni 0.37500 0.25000 0.12500 1.00000
  Ni3 Ni 0.62500 0.87500 0.25000 1.00000
  Ni4 Ni 0.87500 0.62500 0.75000 1.00000
  Ni5 Ni 0.25000 0.37500 0.62500 1.00000
  Ni6 Ni 0.75000 0.12500 0.87500 1.00000
  Sb1 Sb 1.00000 0.00000 0.33279 1.00000
  Sb2 Sb 0.50000 0.33279 0.50000 1.00000
  Sb3 Sb 0.66721 0.16721 0.16721 1.00000
  Sb4 Sb 1.00000 0.00000 0.83279 1.00000
  Sb5 Sb 0.83279 0.50000 1.00000 1.00000
  Sb6 Sb 0.50000 0.83279 0.50000 1.00000
  Sb7 Sb 0.33279 0.50000 1.00000 1.00000
  Sb8 Sb 0.16721 0.66721 0.66721 1.00000
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