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TiNbNi3

Alexandria ALEX

Alex-ID: agm005904047 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
TiNbNi3
Alex-ID
agm005904047
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
139.91
ų
Cell a
6.8648
Å
Cell b
6.8648
Å
Cell c
4.5500
Å
α angle
90.00
°
β angle
90.00
°
γ angle
139.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiNbNi3
Ti
2.00 · 20.0%
Nb
2.00 · 20.0%
Ni
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2755
eV/atom
Formation energy
-0.1100
eV/atom
Corrected total energy
-71.7331
eV
Raw total energy
-71.7331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
10.8888
Total magnetisation
0.0022
μB

Additional Information

Prototype ID

ABC3_182_spg63

Decomposition

Nb15Ni TiNb17 TiNi3

Computed at

2023-07-09 11:02:33.916861

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: agm005904047).

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 agm005904047
data_agm005904047
_cell_length_a     6.86479
_cell_length_b     6.86479
_cell_length_c     4.55002
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  139.26812
_cell_volume       139.91406
_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 0.56611 0.43389 0.75000 1.00000
  Ti2 Ti 0.43389 0.56611 0.25000 1.00000
  Nb1 Nb 0.20011 0.79989 0.75000 1.00000
  Nb2 Nb 0.79989 0.20011 0.25000 1.00000
  Ni1 Ni 0.61467 0.88010 0.75000 1.00000
  Ni2 Ni 0.11990 0.38533 0.75000 1.00000
  Ni3 Ni 0.88010 0.61467 0.25000 1.00000
  Ni4 Ni 0.38533 0.11990 0.25000 1.00000
  Ni5 Ni 0.00000 0.00000 0.00000 1.00000
  Ni6 Ni 0.00000 0.00000 0.50000 1.00000
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