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Ta4Ni3

Alexandria ALEX

Alex-ID: agm005486433 · Space group: I4/mmm (#139)

Basic Information

Formula
Ta4Ni3
Alex-ID
agm005486433
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
106.71
ų
Cell a
10.9518
Å
Cell b
10.9518
Å
Cell c
10.9518
Å
α angle
163.44
°
β angle
163.44
°
γ angle
23.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4Ni3
Ta
4.00 · 57.1%
Ni
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1214
eV/atom
Formation energy
-0.1427
eV/atom
Corrected total energy
-65.7608
eV
Raw total energy
-65.7608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
7.2804
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

A3B4_21_spg139

Decomposition

Ta2Ni TaNi3

Computed at

2023-03-18 00:43:33.848452

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: agm005486433).

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 agm005486433
data_agm005486433
_cell_length_a     10.95182
_cell_length_b     10.95182
_cell_length_c     10.95182
_cell_angle_alpha  163.43798
_cell_angle_beta   163.43798
_cell_angle_gamma  23.50525
_cell_volume       106.71187
_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 0.84264 0.84264 0.00000 1.00000
  Ta2 Ta 0.57134 0.57134 0.00000 1.00000
  Ta3 Ta 0.42866 0.42866 0.00000 1.00000
  Ta4 Ta 0.15736 0.15736 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.71848 0.71848 0.00000 1.00000
  Ni3 Ni 0.28152 0.28152 0.00000 1.00000
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