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HEAS Data Platform · Materials Science Database

Ta3TiNi12

Alexandria ALEX

Alex-ID: agm045014707 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Ta3TiNi12
Alex-ID
agm045014707
Elements
3
Sites
16
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
196.06
ų
Cell a
4.2171
Å
Cell b
4.5480
Å
Cell c
10.2228
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3TiNi12
Ta
3.00 · 18.8%
Ti
1.00 · 6.3%
Ni
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0181
eV/atom
Formation energy
-0.3714
eV/atom
Corrected total energy
-118.8014
eV
Raw total energy
-118.8014
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4259
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C12_20_spg25

Decomposition

TiNi3 TaNi3

Computed at

2024-11-01 10:56:56.333903

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: agm045014707).

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 agm045014707
data_agm045014707
_cell_length_a     4.21707
_cell_length_b     4.54799
_cell_length_c     10.22277
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       196.06424
_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 0.50000 0.65179 0.50000 1.00000
  Ta2 Ta 0.00000 0.34740 0.75108 1.00000
  Ta3 Ta 0.00000 0.34740 0.24892 1.00000
  Ti1 Ti 0.50000 0.65175 0.00000 1.00000
  Ni1 Ni 0.50000 0.16104 0.12269 1.00000
  Ni2 Ni 0.50000 0.15900 0.62507 1.00000
  Ni3 Ni 0.50000 0.16104 0.87731 1.00000
  Ni4 Ni 0.50000 0.15900 0.37493 1.00000
  Ni5 Ni 0.00000 0.83943 0.62564 1.00000
  Ni6 Ni 0.00000 0.83942 0.12419 1.00000
  Ni7 Ni 0.00000 0.83942 0.87581 1.00000
  Ni8 Ni 0.00000 0.83943 0.37436 1.00000
  Ni9 Ni 0.00000 0.31887 0.00000 1.00000
  Ni10 Ni 0.00000 0.31815 0.50000 1.00000
  Ni11 Ni 0.50000 0.68344 0.75168 1.00000
  Ni12 Ni 0.50000 0.68344 0.24832 1.00000
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