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ZrNb4N5

Alexandria ALEX

Alex-ID: agm057234053 · Space group: I4/m (#87)

Basic Information

Formula
ZrNb4N5
Alex-ID
agm057234053
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
113.49
ų
Cell a
5.5230
Å
Cell b
5.5230
Å
Cell c
5.5230
Å
α angle
99.28
°
β angle
99.28
°
γ angle
132.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrNb4N5
Zr
1.00 · 10.0%
Nb
4.00 · 40.0%
N
5.00 · 50.0%

Energy & Stability

Energy above hull
0.1221
eV/atom
Formation energy
-1.2727
eV/atom
Corrected total energy
-101.3167
eV
Raw total energy
-101.3167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2646
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_3_spg79

Decomposition

NbN ZrN

Computed at

2024-10-14 23:31:20.761436

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: agm057234053).

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 agm057234053
data_agm057234053
_cell_length_a     5.52302
_cell_length_b     5.52302
_cell_length_c     5.52302
_cell_angle_alpha  99.28050
_cell_angle_beta   99.28050
_cell_angle_gamma  132.64579
_cell_volume       113.49013
_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
  Nb1 Nb 0.82019 0.58791 0.40810 1.00000
  Nb2 Nb 0.58791 0.17981 0.76772 1.00000
  Nb3 Nb 0.41209 0.82019 0.23228 1.00000
  Nb4 Nb 0.17981 0.41209 0.59190 1.00000
  N1 N 0.29018 0.11261 0.40279 1.00000
  N2 N 0.11261 0.70982 0.82243 1.00000
  N3 N 0.88739 0.29018 0.17757 1.00000
  N4 N 0.70982 0.88739 0.59721 1.00000
  N5 N 0.50000 0.50000 0.00000 1.00000
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