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Zr2(NbN2)3

Alexandria ALEX

Alex-ID: agm040887939 · Space group: C2/m (#12)

Basic Information

Formula
Zr2(NbN2)3
Alex-ID
agm040887939
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
136.33
ų
Cell a
7.9980
Å
Cell b
7.9980
Å
Cell c
5.5877
Å
α angle
81.99
°
β angle
81.99
°
γ angle
22.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2(NbN2)3
Zr
2.00 · 18.2%
Nb
3.00 · 27.3%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1382
eV/atom
Formation energy
-1.3069
eV/atom
Corrected total energy
-109.3965
eV
Raw total energy
-109.3965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0489
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_708_spg2

Decomposition

Zr2(NbN2)3

Computed at

2024-10-15 05:49:35.500652

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: agm040887939).

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 agm040887939
data_agm040887939
_cell_length_a     7.99795
_cell_length_b     7.99795
_cell_length_c     5.58765
_cell_angle_alpha  81.98876
_cell_angle_beta   81.98876
_cell_angle_gamma  22.66446
_cell_volume       136.33011
_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 0.65271 0.65271 0.95384 1.00000
  Zr2 Zr 0.34729 0.34729 0.04616 1.00000
  Nb1 Nb 0.00000 0.00000 0.50000 1.00000
  Nb2 Nb 0.17896 0.17896 0.44436 1.00000
  Nb3 Nb 0.82104 0.82104 0.55564 1.00000
  N1 N 0.41430 0.41430 0.38027 1.00000
  N2 N 0.91215 0.91215 0.82346 1.00000
  N3 N 0.58570 0.58570 0.61973 1.00000
  N4 N 0.08785 0.08785 0.17654 1.00000
  N5 N 0.24596 0.24596 0.76955 1.00000
  N6 N 0.75404 0.75404 0.23045 1.00000
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