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Nb5CrN6

Alexandria ALEX

Alex-ID: agm044667975 · Space group: P-1 (#2)

Basic Information

Formula
Nb5CrN6
Alex-ID
agm044667975
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
128.89
ų
Cell a
5.4287
Å
Cell b
5.3907
Å
Cell c
5.4108
Å
α angle
99.99
°
β angle
99.03
°
γ angle
120.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb5CrN6
Nb
5.00 · 41.7%
Cr
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1796
eV/atom
Formation energy
-1.0026
eV/atom
Corrected total energy
-119.7177
eV
Raw total energy
-119.7177
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
5.6435
Total magnetisation
2.6546
μB

Additional Information

Prototype ID

AB5C6_30_spg12

Decomposition

CrN NbN

Computed at

2024-08-08 02:24:43.042329

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: agm044667975).

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 agm044667975
data_agm044667975
_cell_length_a     5.42870
_cell_length_b     5.39066
_cell_length_c     5.41083
_cell_angle_alpha  99.98827
_cell_angle_beta   99.03168
_cell_angle_gamma  120.34194
_cell_volume       128.89036
_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
  Nb1 Nb 0.84550 0.17980 0.52653 1.00000
  Nb2 Nb 0.15450 0.82020 0.47347 1.00000
  Nb3 Nb 0.69561 0.35067 0.01051 1.00000
  Nb4 Nb 0.30439 0.64933 0.98949 1.00000
  Nb5 Nb 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  N1 N 0.89290 0.59028 0.72938 1.00000
  N2 N 0.72647 0.74489 0.25470 1.00000
  N3 N 0.10710 0.40972 0.27062 1.00000
  N4 N 0.56852 0.89853 0.74398 1.00000
  N5 N 0.27353 0.25511 0.74530 1.00000
  N6 N 0.43148 0.10147 0.25602 1.00000
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