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Zr4NbN5

Alexandria ALEX

Alex-ID: agm064494445 · Space group: I4/m (#87)

Basic Information

Formula
Zr4NbN5
Alex-ID
agm064494445
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
120.49
ų
Cell a
5.6145
Å
Cell b
5.6145
Å
Cell c
5.6145
Å
α angle
99.61
°
β angle
99.61
°
γ angle
131.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4NbN5
Zr
4.00 · 40.0%
Nb
1.00 · 10.0%
N
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0450
eV/atom
Formation energy
-1.7101
eV/atom
Corrected total energy
-101.1260
eV
Raw total energy
-101.1260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0286
eV
DOS at Fermi level
4.2058
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_3_spg79

Decomposition

NbN ZrN

Computed at

2024-08-14 16:33:11.636059

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: agm064494445).

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 agm064494445
data_agm064494445
_cell_length_a     5.61447
_cell_length_b     5.61447
_cell_length_c     5.61447
_cell_angle_alpha  99.61252
_cell_angle_beta   99.61252
_cell_angle_gamma  131.76152
_cell_volume       120.48869
_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 0.19961 0.60553 0.80514 1.00000
  Zr2 Zr 0.39447 0.19961 0.59408 1.00000
  Zr3 Zr 0.60553 0.80039 0.40592 1.00000
  Zr4 Zr 0.80039 0.39447 0.19486 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  N1 N 0.69694 0.10043 0.79738 1.00000
  N2 N 0.89957 0.69694 0.59651 1.00000
  N3 N 0.10043 0.30306 0.40349 1.00000
  N4 N 0.30306 0.89957 0.20262 1.00000
  N5 N 0.50000 0.50000 0.00000 1.00000
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