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Nb2(CN2)3

Alexandria ALEX

Alex-ID: agm005258064 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Nb2(CN2)3
Alex-ID
agm005258064
Elements
3
Sites
22
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
268.29
ų
Cell a
5.5968
Å
Cell b
5.5968
Å
Cell c
10.7632
Å
α angle
73.59
°
β angle
73.59
°
γ angle
57.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2(CN2)3
Nb
4.00 · 18.2%
C
6.00 · 27.3%
N
12.00 · 54.5%

Energy & Stability

Energy above hull
0.1607
eV/atom
Formation energy
-0.3325
eV/atom
Corrected total energy
-198.3677
eV
Raw total energy
-198.3677
eV

Electronic Structure

Indirect band gap
0.0295
eV
Direct band gap
0.1727
eV
DOS at Fermi level
4.4212
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_217_spg15

Decomposition

Nb5N6 N2 C

Computed at

2023-05-08 20:28:50.230125

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: agm005258064).

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 agm005258064
data_agm005258064
_cell_length_a     5.59679
_cell_length_b     5.59679
_cell_length_c     10.76323
_cell_angle_alpha  73.59309
_cell_angle_beta   73.59309
_cell_angle_gamma  57.18787
_cell_volume       268.29480
_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 0.78950 0.34175 0.50120 1.00000
  Nb2 Nb 0.34175 0.78950 0.00120 1.00000
  Nb3 Nb 0.21050 0.65825 0.49880 1.00000
  Nb4 Nb 0.65825 0.21050 0.99880 1.00000
  C1 C 0.58008 0.75194 0.23221 1.00000
  C2 C 0.92153 0.07847 0.25000 1.00000
  C3 C 0.24806 0.41992 0.26779 1.00000
  C4 C 0.75194 0.58008 0.73221 1.00000
  C5 C 0.41992 0.24806 0.76779 1.00000
  C6 C 0.07847 0.92153 0.75000 1.00000
  N1 N 0.55727 0.67360 0.35231 1.00000
  N2 N 0.91478 0.06212 0.36744 1.00000
  N3 N 0.16594 0.40877 0.38704 1.00000
  N4 N 0.67360 0.55727 0.85231 1.00000
  N5 N 0.40877 0.16594 0.88704 1.00000
  N6 N 0.06212 0.91478 0.86744 1.00000
  N7 N 0.44273 0.32640 0.64769 1.00000
  N8 N 0.08522 0.93788 0.63256 1.00000
  N9 N 0.83406 0.59123 0.61296 1.00000
  N10 N 0.32640 0.44273 0.14769 1.00000
  N11 N 0.59123 0.83406 0.11296 1.00000
  N12 N 0.93788 0.08522 0.13256 1.00000
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