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Zr2Nb3ZnN6

Alexandria ALEX

Alex-ID: agm040182575 · Space group: C2/m (#12)

Basic Information

Formula
Zr2Nb3ZnN6
Alex-ID
agm040182575
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
136.27
ų
Cell a
7.1786
Å
Cell b
7.1786
Å
Cell c
6.4084
Å
α angle
74.68
°
β angle
74.68
°
γ angle
25.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Nb3ZnN6
Zr
2.00 · 16.7%
Nb
3.00 · 25.0%
Zn
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1226
eV/atom
Formation energy
-1.2020
eV/atom
Corrected total energy
-110.7232
eV
Raw total energy
-110.7232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2525
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Zr2(NbN2)3 Zn

Computed at

2024-08-14 23:13:17.050920

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: agm040182575).

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 agm040182575
data_agm040182575
_cell_length_a     7.17859
_cell_length_b     7.17859
_cell_length_c     6.40842
_cell_angle_alpha  74.67712
_cell_angle_beta   74.67712
_cell_angle_gamma  25.38316
_cell_volume       136.27135
_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 0.83958 0.83958 0.82089 1.00000
  Zr2 Zr 0.16042 0.16042 0.17911 1.00000
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  Nb2 Nb 0.83977 0.83977 0.31746 1.00000
  Nb3 Nb 0.16023 0.16023 0.68254 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  N1 N 0.33286 0.33286 0.57128 1.00000
  N2 N 0.66786 0.66786 0.92240 1.00000
  N3 N 0.66714 0.66714 0.42872 1.00000
  N4 N 0.99761 0.99761 0.26000 1.00000
  N5 N 0.00239 0.00239 0.74000 1.00000
  N6 N 0.33214 0.33214 0.07760 1.00000
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