Navigation

HEAS Data Platform · Materials Science Database

Ta2Nb3ZnN6

Alexandria ALEX

Alex-ID: agm048444803 · Space group: C2/m (#12)

Basic Information

Formula
Ta2Nb3ZnN6
Alex-ID
agm048444803
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
129.62
ų
Cell a
5.3873
Å
Cell b
5.3873
Å
Cell c
5.4564
Å
α angle
80.70
°
β angle
80.70
°
γ angle
120.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Nb3ZnN6
Ta
2.00 · 16.7%
Nb
3.00 · 25.0%
Zn
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2263
eV/atom
Formation energy
-0.9543
eV/atom
Corrected total energy
-114.3594
eV
Raw total energy
-114.3594
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6087
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Ta5N6 Ta3N5 NbN Zn

Computed at

2024-08-14 23:08:51.204088

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: agm048444803).

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 agm048444803
data_agm048444803
_cell_length_a     5.38725
_cell_length_b     5.38725
_cell_length_c     5.45644
_cell_angle_alpha  80.69530
_cell_angle_beta   80.69530
_cell_angle_gamma  120.10099
_cell_volume       129.61956
_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 0.67117 0.32883 0.00000 1.00000
  Ta2 Ta 0.32883 0.67117 0.00000 1.00000
  Nb1 Nb 0.83378 0.16622 0.50000 1.00000
  Nb2 Nb 0.16622 0.83378 0.50000 1.00000
  Nb3 Nb 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  N1 N 0.59205 0.91873 0.23655 1.00000
  N2 N 0.74559 0.74559 0.76842 1.00000
  N3 N 0.40795 0.08127 0.76345 1.00000
  N4 N 0.91873 0.59205 0.23655 1.00000
  N5 N 0.25441 0.25441 0.23158 1.00000
  N6 N 0.08127 0.40795 0.76345 1.00000
Get direct link