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Ta2VNiN5

Alexandria ALEX

Alex-ID: agm061900779 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Ta2VNiN5
Alex-ID
agm061900779
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
185.73
ų
Cell a
6.7799
Å
Cell b
6.7799
Å
Cell c
6.7799
Å
α angle
128.48
°
β angle
128.48
°
γ angle
75.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2VNiN5
Ta
4.00 · 22.2%
V
2.00 · 11.1%
Ni
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.7557
eV/atom
Formation energy
-0.3207
eV/atom
Corrected total energy
-162.5136
eV
Raw total energy
-162.5136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6401
Total magnetisation
0.9308
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

Ni3N Ta3N5 VN NiN2

Computed at

2024-10-14 23:41:09.414629

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: agm061900779).

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 agm061900779
data_agm061900779
_cell_length_a     6.77988
_cell_length_b     6.77988
_cell_length_c     6.77988
_cell_angle_alpha  128.48160
_cell_angle_beta   128.48160
_cell_angle_gamma  75.84614
_cell_volume       185.72592
_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 0.83248 0.33248 0.16497 1.00000
  Ta2 Ta 0.33248 0.16752 0.50000 1.00000
  Ta3 Ta 0.66752 0.83248 0.50000 1.00000
  Ta4 Ta 0.16752 0.66752 0.83503 1.00000
  V1 V 0.25000 0.25000 0.00000 1.00000
  V2 V 0.75000 0.75000 0.00000 1.00000
  Ni1 Ni 0.25000 0.75000 0.50000 1.00000
  Ni2 Ni 0.75000 0.25000 0.50000 1.00000
  N1 N 0.28457 0.47268 0.50000 1.00000
  N2 N 0.02732 0.21543 0.50000 1.00000
  N3 N 0.71543 0.52732 0.50000 1.00000
  N4 N 0.52732 0.02732 0.81188 1.00000
  N5 N 0.21543 0.71543 0.18812 1.00000
  N6 N 0.47268 0.97268 0.18812 1.00000
  N7 N 0.78457 0.28457 0.81188 1.00000
  N8 N 0.97268 0.78457 0.50000 1.00000
  N9 N 0.50000 0.50000 0.00000 1.00000
  N10 N 0.00000 0.00000 0.00000 1.00000
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