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Ta6Ni6N

Alexandria ALEX

Alex-ID: agm026119577 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
Ta6Ni6N
Alex-ID
agm026119577
Elements
3
Sites
26
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
348.72
ų
Cell a
7.9007
Å
Cell b
7.9007
Å
Cell c
7.9007
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta6Ni6N
Ta
12.00 · 46.2%
Ni
12.00 · 46.2%
N
2.00 · 7.7%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
-0.4843
eV/atom
Corrected total energy
-240.1362
eV
Raw total energy
-240.1362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.0959
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C6_21_spg227

Decomposition

Ta2Ni Ta4Ni2N TaNi3

Computed at

2024-10-15 15:27:21.321460

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: agm026119577).

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 agm026119577
data_agm026119577
_cell_length_a     7.90070
_cell_length_b     7.90070
_cell_length_c     7.90070
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       348.72422
_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 0.30253 0.69747 0.69747 1.00000
  Ta2 Ta 0.55253 0.94747 0.94747 1.00000
  Ta3 Ta 0.55253 0.55253 0.94747 1.00000
  Ta4 Ta 0.94747 0.55253 0.94747 1.00000
  Ta5 Ta 0.30253 0.30253 0.69747 1.00000
  Ta6 Ta 0.94747 0.55253 0.55253 1.00000
  Ta7 Ta 0.30253 0.69747 0.30253 1.00000
  Ta8 Ta 0.94747 0.94747 0.55253 1.00000
  Ta9 Ta 0.69747 0.30253 0.69747 1.00000
  Ta10 Ta 0.69747 0.69747 0.30253 1.00000
  Ta11 Ta 0.69747 0.30253 0.30253 1.00000
  Ta12 Ta 0.55253 0.94747 0.55253 1.00000
  Ni1 Ni 0.00305 0.33232 0.33232 1.00000
  Ni2 Ni 0.91768 0.24695 0.91768 1.00000
  Ni3 Ni 0.91768 0.91768 0.24695 1.00000
  Ni4 Ni 0.91768 0.91768 0.91768 1.00000
  Ni5 Ni 0.33232 0.00305 0.33232 1.00000
  Ni6 Ni 0.24695 0.91768 0.91768 1.00000
  Ni7 Ni 0.33232 0.33232 0.33232 1.00000
  Ni8 Ni 0.33232 0.33232 0.00305 1.00000
  Ni9 Ni 0.62500 0.12500 0.12500 1.00000
  Ni10 Ni 0.12500 0.62500 0.12500 1.00000
  Ni11 Ni 0.12500 0.12500 0.62500 1.00000
  Ni12 Ni 0.12500 0.12500 0.12500 1.00000
  N1 N 0.50000 0.50000 0.50000 1.00000
  N2 N 0.75000 0.75000 0.75000 1.00000
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