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Ta3Ni4

Alexandria ALEX

Alex-ID: agm005486643 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
Ta3Ni4
Alex-ID
agm005486643
Elements
2
Sites
7
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
106.72
ų
Cell a
5.2174
Å
Cell b
5.2174
Å
Cell c
4.5272
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3Ni4
Ta
3.00 · 42.9%
Ni
4.00 · 57.1%

Energy & Stability

Energy above hull
0.6036
eV/atom
Formation energy
0.2973
eV/atom
Corrected total energy
-56.6123
eV
Raw total energy
-56.6123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8149
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A3B4_113_spg191

Decomposition

Ta2Ni TaNi3

Computed at

2023-03-19 09:32:31.356475

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: agm005486643).

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 agm005486643
data_agm005486643
_cell_length_a     5.21737
_cell_length_b     5.21737
_cell_length_c     4.52717
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       106.72391
_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 0.00000 0.50000 0.00000 1.00000
  Ta2 Ta 0.50000 0.50000 0.00000 1.00000
  Ta3 Ta 0.50000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.25935 1.00000
  Ni2 Ni 0.00000 0.00000 0.74065 1.00000
  Ni3 Ni 0.66667 0.33333 0.50000 1.00000
  Ni4 Ni 0.33333 0.66667 0.50000 1.00000
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