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ZrTa3Nb3N8

Alexandria ALEX

Alex-ID: agm044304037 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
ZrTa3Nb3N8
Alex-ID
agm044304037
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
170.86
ų
Cell a
6.2483
Å
Cell b
6.2483
Å
Cell c
6.2483
Å
α angle
59.58
°
β angle
59.58
°
γ angle
59.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTa3Nb3N8
Zr
1.00 · 6.7%
Ta
3.00 · 20.0%
Nb
3.00 · 20.0%
N
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1496
eV/atom
Formation energy
-1.2275
eV/atom
Corrected total energy
-156.3483
eV
Raw total energy
-156.3483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7182
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

Ta5N6 Ta3N5 ZrN NbN

Computed at

2024-08-15 02:13:12.773011

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: agm044304037).

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 agm044304037
data_agm044304037
_cell_length_a     6.24827
_cell_length_b     6.24827
_cell_length_c     6.24827
_cell_angle_alpha  59.58467
_cell_angle_beta   59.58467
_cell_angle_gamma  59.58467
_cell_volume       170.86135
_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 0.00000 0.00000 0.00000 1.00000
  Ta1 Ta 0.00000 0.50000 0.00000 1.00000
  Ta2 Ta 0.00000 0.00000 0.50000 1.00000
  Ta3 Ta 0.50000 0.00000 0.00000 1.00000
  Nb1 Nb 0.50000 0.00000 0.50000 1.00000
  Nb2 Nb 0.50000 0.50000 0.00000 1.00000
  Nb3 Nb 0.00000 0.50000 0.50000 1.00000
  N1 N 0.75357 0.75357 0.75357 1.00000
  N2 N 0.24643 0.24643 0.24643 1.00000
  N3 N 0.25442 0.75348 0.25442 1.00000
  N4 N 0.74558 0.24652 0.74558 1.00000
  N5 N 0.25442 0.25442 0.75348 1.00000
  N6 N 0.74558 0.74558 0.24652 1.00000
  N7 N 0.75348 0.25442 0.25442 1.00000
  N8 N 0.24652 0.74558 0.74558 1.00000
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