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Ta2Ni5

Alexandria ALEX

Alex-ID: agm005531352 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Ta2Ni5
Alex-ID
agm005531352
Elements
2
Sites
14
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
179.67
ų
Cell a
5.0674
Å
Cell b
6.4069
Å
Cell c
6.8781
Å
α angle
117.76
°
β angle
111.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Ni5
Ta
4.00 · 28.6%
Ni
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0816
eV/atom
Formation energy
-0.2669
eV/atom
Corrected total energy
-108.9858
eV
Raw total energy
-108.9858
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0193
eV
DOS at Fermi level
13.4991
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_222_spg72

Decomposition

Ta2Ni TaNi3

Computed at

2023-05-29 17:01:02.254321

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: agm005531352).

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 agm005531352
data_agm005531352
_cell_length_a     5.06739
_cell_length_b     6.40692
_cell_length_c     6.87809
_cell_angle_alpha  117.75863
_cell_angle_beta   111.61525
_cell_angle_gamma  90.00000
_cell_volume       179.67251
_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 0.39909 0.71680 0.79817 1.00000
  Ta2 Ta 0.60091 0.28320 0.20183 1.00000
  Ta3 Ta 0.89909 0.08137 0.79817 1.00000
  Ta4 Ta 0.10091 0.91863 0.20183 1.00000
  Ni1 Ni 0.12893 0.35036 0.25787 1.00000
  Ni2 Ni 0.87107 0.64964 0.74213 1.00000
  Ni3 Ni 0.62893 0.90751 0.25787 1.00000
  Ni4 Ni 0.37107 0.09249 0.74213 1.00000
  Ni5 Ni 0.47243 0.72243 0.44486 1.00000
  Ni6 Ni 0.02757 0.27757 0.55514 1.00000
  Ni7 Ni 0.52757 0.27757 0.55514 1.00000
  Ni8 Ni 0.97243 0.72243 0.44486 1.00000
  Ni9 Ni 0.75000 0.50000 0.00000 1.00000
  Ni10 Ni 0.25000 0.50000 0.00000 1.00000
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