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HEAS Data Platform · Materials Science Database

Ta4NiTe

Alexandria ALEX

Alex-ID: agm005441844 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
Ta4NiTe
Alex-ID
agm005441844
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
116.12
ų
Cell a
5.4761
Å
Cell b
5.4761
Å
Cell c
5.4761
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4NiTe
Ta
4.00 · 66.7%
Ni
1.00 · 16.7%
Te
1.00 · 16.7%

Energy & Stability

Energy above hull
0.8805
eV/atom
Formation energy
0.6551
eV/atom
Corrected total energy
-52.4053
eV
Raw total energy
-52.4053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1894
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Ta2Te Ta2Ni

Computed at

2023-03-21 16:39:09.105590

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: agm005441844).

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 agm005441844
data_agm005441844
_cell_length_a     5.47614
_cell_length_b     5.47614
_cell_length_c     5.47614
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       116.12054
_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 0.87724 0.37425 0.37425 1.00000
  Ta2 Ta 0.37425 0.37425 0.87724 1.00000
  Ta3 Ta 0.37425 0.87724 0.37425 1.00000
  Ta4 Ta 0.37425 0.37425 0.37425 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.75000 0.75000 0.75000 1.00000
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