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Zr3Ta2NbN6

Alexandria ALEX

Alex-ID: agm034315695 · Space group: C2/m (#12)

Basic Information

Formula
Zr3Ta2NbN6
Alex-ID
agm034315695
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
138.47
ų
Cell a
7.1505
Å
Cell b
7.1505
Å
Cell c
6.3750
Å
α angle
77.33
°
β angle
77.33
°
γ angle
25.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Ta2NbN6
Zr
3.00 · 25.0%
Ta
2.00 · 16.7%
Nb
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1203
eV/atom
Formation energy
-1.4860
eV/atom
Corrected total energy
-124.9666
eV
Raw total energy
-124.9666
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2049
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_251_spg12

Decomposition

TaN ZrN NbN

Computed at

2024-10-15 06:03:51.663119

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: agm034315695).

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 agm034315695
data_agm034315695
_cell_length_a     7.15051
_cell_length_b     7.15051
_cell_length_c     6.37500
_cell_angle_alpha  77.33025
_cell_angle_beta   77.33025
_cell_angle_gamma  25.84988
_cell_volume       138.47467
_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
  Zr1 Zr 0.50000 0.50000 0.50000 1.00000
  Zr2 Zr 0.16445 0.16445 0.16421 1.00000
  Zr3 Zr 0.83555 0.83555 0.83579 1.00000
  Ta1 Ta 0.16615 0.16615 0.66854 1.00000
  Ta2 Ta 0.83385 0.83385 0.33146 1.00000
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  N1 N 0.66641 0.66641 0.90504 1.00000
  N2 N 0.32977 0.32977 0.57570 1.00000
  N3 N 0.33359 0.33359 0.09496 1.00000
  N4 N 0.99491 0.99491 0.25022 1.00000
  N5 N 0.00509 0.00509 0.74978 1.00000
  N6 N 0.67023 0.67023 0.42430 1.00000
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