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TaTiNi3

Alexandria ALEX

Alex-ID: agm005904033 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
TaTiNi3
Alex-ID
agm005904033
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
139.26
ų
Cell a
4.5305
Å
Cell b
4.7912
Å
Cell c
6.8482
Å
α angle
110.48
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaTiNi3
Ta
2.00 · 20.0%
Ti
2.00 · 20.0%
Ni
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2792
eV/atom
Formation energy
-0.1196
eV/atom
Corrected total energy
-75.3944
eV
Raw total energy
-75.3944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
10.1423
Total magnetisation
0.6087
μB

Additional Information

Prototype ID

ABC3_182_spg63

Decomposition

TiNi3 Ta2Ni TiNi

Computed at

2023-07-06 03:00:31.327027

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: agm005904033).

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 agm005904033
data_agm005904033
_cell_length_a     4.53048
_cell_length_b     4.79122
_cell_length_c     6.84820
_cell_angle_alpha  110.47606
_cell_angle_beta   89.99989
_cell_angle_gamma  90.00001
_cell_volume       139.25875
_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
  Ta1 Ta 0.75000 0.80074 0.60149 1.00000
  Ta2 Ta 0.25000 0.19926 0.39851 1.00000
  Ti1 Ti 0.75000 0.43414 0.86829 1.00000
  Ti2 Ti 0.25000 0.56586 0.13171 1.00000
  Ni1 Ni 0.75000 0.88217 0.26786 1.00000
  Ni2 Ni 0.75000 0.38569 0.26786 1.00000
  Ni3 Ni 0.25000 0.61431 0.73214 1.00000
  Ni4 Ni 0.25000 0.11783 0.73214 1.00000
  Ni5 Ni 0.00000 0.00000 0.00000 1.00000
  Ni6 Ni 0.50000 0.00000 0.00000 1.00000
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