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HEAS Data Platform · Materials Science Database

Ta4Ni5

Alexandria ALEX

Alex-ID: agm005503754 · Space group: I4/mmm (#139)

Basic Information

Formula
Ta4Ni5
Alex-ID
agm005503754
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
126.93
ų
Cell a
6.1494
Å
Cell b
6.1494
Å
Cell c
6.1494
Å
α angle
95.16
°
β angle
95.16
°
γ angle
145.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4Ni5
Ta
4.00 · 44.4%
Ni
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1576
eV/atom
Formation energy
-0.1440
eV/atom
Corrected total energy
-77.6259
eV
Raw total energy
-77.6259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
8.9793
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

Ta2Ni TaNi3

Computed at

2023-03-19 14:06:35.751339

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: agm005503754).

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 agm005503754
data_agm005503754
_cell_length_a     6.14942
_cell_length_b     6.14942
_cell_length_c     6.14942
_cell_angle_alpha  95.15979
_cell_angle_beta   95.15979
_cell_angle_gamma  145.09809
_cell_volume       126.93085
_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 0.68502 0.68502 1.00000
  Ta2 Ta 0.00000 0.31498 0.31498 1.00000
  Ta3 Ta 0.31498 0.00000 0.31498 1.00000
  Ta4 Ta 0.68502 0.00000 0.68502 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.34002 0.65998 0.00000 1.00000
  Ni3 Ni 0.65998 0.34002 0.00000 1.00000
  Ni4 Ni 0.34002 0.34002 0.68003 1.00000
  Ni5 Ni 0.65998 0.65998 0.31997 1.00000
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