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TiSiNi6

Alexandria ALEX

Alex-ID: agm005753216 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
TiSiNi6
Alex-ID
agm005753216
Elements
3
Sites
32
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
360.13
ų
Cell a
6.1661
Å
Cell b
6.1661
Å
Cell c
10.0619
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiSiNi6
Ti
4.00 · 12.5%
Si
4.00 · 12.5%
Ni
24.00 · 75.0%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
-0.4543
eV/atom
Corrected total energy
-206.6216
eV
Raw total energy
-206.6216
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
12.8788
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_17_spg65

Decomposition

SiNi3 TiNi3

Computed at

2023-07-25 03:38:59.496502

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: agm005753216).

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 agm005753216
data_agm005753216
_cell_length_a     6.16609
_cell_length_b     6.16609
_cell_length_c     10.06194
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.71746
_cell_volume       360.13149
_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 0.74339 0.25661 0.25000 1.00000
  Ti2 Ti 0.25661 0.74339 0.25000 1.00000
  Ti3 Ti 0.50000 0.50000 0.50065 1.00000
  Ti4 Ti 0.50000 0.50000 0.99935 1.00000
  Si1 Si 0.74113 0.25887 0.75000 1.00000
  Si2 Si 0.25887 0.74113 0.75000 1.00000
  Si3 Si 0.00000 0.00000 0.50062 1.00000
  Si4 Si 0.00000 0.00000 0.99938 1.00000
  Ni1 Ni 0.75008 0.24992 0.50504 1.00000
  Ni2 Ni 0.63107 0.87930 0.37772 1.00000
  Ni3 Ni 0.36893 0.12070 0.37772 1.00000
  Ni4 Ni 0.24992 0.75008 0.50504 1.00000
  Ni5 Ni 0.12070 0.36893 0.37772 1.00000
  Ni6 Ni 0.87930 0.63107 0.37772 1.00000
  Ni7 Ni 0.50000 0.50000 0.75000 1.00000
  Ni8 Ni 0.36999 0.11951 0.62758 1.00000
  Ni9 Ni 0.11951 0.36999 0.62758 1.00000
  Ni10 Ni 0.75008 0.24992 0.99496 1.00000
  Ni11 Ni 0.63001 0.88049 0.87242 1.00000
  Ni12 Ni 0.36999 0.11951 0.87242 1.00000
  Ni13 Ni 0.24992 0.75008 0.99496 1.00000
  Ni14 Ni 0.11951 0.36999 0.87242 1.00000
  Ni15 Ni 0.88049 0.63001 0.87242 1.00000
  Ni16 Ni 0.50000 0.50000 0.25000 1.00000
  Ni17 Ni 0.36893 0.12070 0.12228 1.00000
  Ni18 Ni 0.12070 0.36893 0.12228 1.00000
  Ni19 Ni 0.00000 0.00000 0.75000 1.00000
  Ni20 Ni 0.88049 0.63001 0.62758 1.00000
  Ni21 Ni 0.63001 0.88049 0.62758 1.00000
  Ni22 Ni 0.00000 0.00000 0.25000 1.00000
  Ni23 Ni 0.87930 0.63107 0.12228 1.00000
  Ni24 Ni 0.63107 0.87930 0.12228 1.00000
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