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ZrNb4Zn3N8

Alexandria ALEX

Alex-ID: agm048320989 · Space group: R-3m (#166)

Basic Information

Formula
ZrNb4Zn3N8
Alex-ID
agm048320989
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
176.28
ų
Cell a
6.4403
Å
Cell b
6.4403
Å
Cell c
6.4403
Å
α angle
57.10
°
β angle
57.10
°
γ angle
57.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrNb4Zn3N8
Zr
1.00 · 6.3%
Nb
4.00 · 25.0%
Zn
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1884
eV/atom
Formation energy
-0.7902
eV/atom
Corrected total energy
-128.9254
eV
Raw total energy
-128.9254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0449
eV
DOS at Fermi level
7.1184
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Zr3N4 Nb5N6 NbZn2N3 Zn

Computed at

2024-08-15 02:03:56.537738

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: agm048320989).

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 agm048320989
data_agm048320989
_cell_length_a     6.44027
_cell_length_b     6.44027
_cell_length_c     6.44027
_cell_angle_alpha  57.10497
_cell_angle_beta   57.10497
_cell_angle_gamma  57.10497
_cell_volume       176.28305
_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
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.00000 0.50000 0.50000 1.00000
  Nb3 Nb 0.50000 0.00000 0.50000 1.00000
  Nb4 Nb 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 0.00000 0.50000 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  Zn3 Zn 0.50000 0.00000 0.00000 1.00000
  N1 N 0.75232 0.75232 0.24867 1.00000
  N2 N 0.75232 0.24867 0.75232 1.00000
  N3 N 0.74797 0.74797 0.74797 1.00000
  N4 N 0.24867 0.75232 0.75232 1.00000
  N5 N 0.75133 0.24768 0.24768 1.00000
  N6 N 0.25203 0.25203 0.25203 1.00000
  N7 N 0.24768 0.75133 0.24768 1.00000
  N8 N 0.24768 0.24768 0.75133 1.00000
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