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ZrTa(NbN3)2

Alexandria ALEX

Alex-ID: agm067067906 · Space group: P-1 (#2)

Basic Information

Formula
ZrTa(NbN3)2
Alex-ID
agm067067906
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
251.99
ų
Cell a
5.3576
Å
Cell b
6.1839
Å
Cell c
7.6711
Å
α angle
82.58
°
β angle
90.75
°
γ angle
90.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTa(NbN3)2
Zr
2.00 · 10.0%
Ta
2.00 · 10.0%
Nb
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0959
eV/atom
Formation energy
-1.1850
eV/atom
Corrected total energy
-200.2101
eV
Raw total energy
-200.2101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
5.2517
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_315_spg14

Decomposition

Nb5N6 Zr3N4 Ta3N5 N2

Computed at

2024-10-22 17:34:12.887553

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: agm067067906).

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 agm067067906
data_agm067067906
_cell_length_a     5.35761
_cell_length_b     6.18386
_cell_length_c     7.67114
_cell_angle_alpha  82.58223
_cell_angle_beta   90.75465
_cell_angle_gamma  90.53951
_cell_volume       251.99387
_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 0.24791 0.19567 0.26476 1.00000
  Zr2 Zr 0.75209 0.80433 0.73524 1.00000
  Ta1 Ta 0.73987 0.80532 0.23187 1.00000
  Ta2 Ta 0.26013 0.19468 0.76813 1.00000
  Nb1 Nb 0.25163 0.61401 0.93405 1.00000
  Nb2 Nb 0.75599 0.37563 0.55771 1.00000
  Nb3 Nb 0.24401 0.62437 0.44229 1.00000
  Nb4 Nb 0.74837 0.38599 0.06595 1.00000
  N1 N 0.09781 0.28359 0.99536 1.00000
  N2 N 0.40205 0.28087 0.51590 1.00000
  N3 N 0.90219 0.71641 0.00464 1.00000
  N4 N 0.59795 0.71913 0.48410 1.00000
  N5 N 0.43781 0.56946 0.17239 1.00000
  N6 N 0.94460 0.42723 0.32960 1.00000
  N7 N 0.59829 0.09020 0.16520 1.00000
  N8 N 0.07083 0.88979 0.32880 1.00000
  N9 N 0.92917 0.11021 0.67120 1.00000
  N10 N 0.40171 0.90980 0.83480 1.00000
  N11 N 0.56219 0.43054 0.82761 1.00000
  N12 N 0.05540 0.57277 0.67040 1.00000
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