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Ti(NiSb4)2

Alexandria ALEX

Alex-ID: agm003524166 · Space group: C2/m (#12)

Basic Information

Formula
Ti(NiSb4)2
Alex-ID
agm003524166
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
281.20
ų
Cell a
6.9923
Å
Cell b
6.5552
Å
Cell c
6.5552
Å
α angle
99.14
°
β angle
101.92
°
γ angle
101.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(NiSb4)2
Ti
1.00 · 9.1%
Ni
2.00 · 18.2%
Sb
8.00 · 72.7%

Energy & Stability

Energy above hull
0.2197
eV/atom
Formation energy
0.0027
eV/atom
Corrected total energy
-52.4120
eV
Raw total energy
-52.4120
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
6.4274
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_760_spg12

Decomposition

NiSb2 TiSb2 Sb

Computed at

2022-03-18 12:37:56.518115

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: agm003524166).

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 agm003524166
data_agm003524166
_cell_length_a     6.99234
_cell_length_b     6.55519
_cell_length_c     6.55519
_cell_angle_alpha  99.14103
_cell_angle_beta   101.92145
_cell_angle_gamma  101.92145
_cell_volume       281.19713
_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 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.62279 0.91244 0.91244 1.00000
  Ni2 Ni 0.37721 0.08756 0.08756 1.00000
  Sb1 Sb 0.23279 0.29847 0.80728 1.00000
  Sb2 Sb 0.76721 0.19272 0.70153 1.00000
  Sb3 Sb 0.24010 0.76779 0.76779 1.00000
  Sb4 Sb 0.75990 0.23221 0.23221 1.00000
  Sb5 Sb 0.23279 0.80728 0.29847 1.00000
  Sb6 Sb 0.76721 0.70153 0.19272 1.00000
  Sb7 Sb 0.72981 0.65313 0.65313 1.00000
  Sb8 Sb 0.27019 0.34687 0.34687 1.00000
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