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Nb2(CN2)3

Alexandria ALEX

Alex-ID: agm005508601 · Space group: R32 (#155)

Basic Information

Formula
Nb2(CN2)3
Alex-ID
agm005508601
Elements
3
Sites
11
Space group
R32 (#155)
Crystal system
trigonal
Volume
134.33
ų
Cell a
6.0376
Å
Cell b
5.4951
Å
Cell c
15.4105
Å
α angle
90.00
°
β angle
148.30
°
γ angle
62.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2(CN2)3
Nb
2.00 · 18.2%
C
3.00 · 27.3%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2055
eV/atom
Formation energy
-0.2877
eV/atom
Corrected total energy
-98.6907
eV
Raw total energy
-98.6907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1241
Total magnetisation
1.3125
μB

Additional Information

Prototype ID

A2B3C6_124_spg155

Decomposition

Nb5N6 N2 C

Computed at

2023-03-15 11:31:15.115638

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: agm005508601).

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 agm005508601
data_agm005508601
_cell_length_a     6.03759
_cell_length_b     5.49507
_cell_length_c     15.41055
_cell_angle_alpha  89.99999
_cell_angle_beta   148.30004
_cell_angle_gamma  62.93048
_cell_volume       134.33013
_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 0.00000 0.00000 0.83438 1.00000
  Nb2 Nb 1.00000 1.00000 0.16562 1.00000
  C1 C 0.03759 0.64161 0.67920 1.00000
  C2 C 1.00000 0.67920 1.00000 1.00000
  C3 C 0.96241 0.67920 0.32080 1.00000
  N1 N 0.86704 0.76580 0.21080 1.00000
  N2 N 0.96852 0.63284 0.57796 1.00000
  N3 N 0.16444 0.60136 0.97660 1.00000
  N4 N 0.03148 0.60136 0.42204 1.00000
  N5 N 0.83556 0.76580 0.02340 1.00000
  N6 N 0.13296 0.63284 0.78920 1.00000
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