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Nb8C4N3

Alexandria ALEX

Alex-ID: agm005702998 · Space group: C2/m (#12)

Basic Information

Formula
Nb8C4N3
Alex-ID
agm005702998
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
177.88
ų
Cell a
6.3222
Å
Cell b
6.3262
Å
Cell c
6.3262
Å
α angle
90.08
°
β angle
120.17
°
γ angle
120.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb8C4N3
Nb
8.00 · 53.3%
C
4.00 · 26.7%
N
3.00 · 20.0%

Energy & Stability

Energy above hull
0.0711
eV/atom
Formation energy
-0.7788
eV/atom
Corrected total energy
-152.9924
eV
Raw total energy
-152.9924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8406
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_5_spg12

Decomposition

Nb2N Nb6C5 NbN

Computed at

2023-06-29 17:56:06.948755

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: agm005702998).

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 agm005702998
data_agm005702998
_cell_length_a     6.32218
_cell_length_b     6.32615
_cell_length_c     6.32615
_cell_angle_alpha  90.07879
_cell_angle_beta   120.16571
_cell_angle_gamma  120.16570
_cell_volume       177.88327
_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 0.50218 0.24578 0.24578 1.00000
  Nb2 Nb 1.00000 0.75132 0.24868 1.00000
  Nb3 Nb 0.00608 0.25066 0.25066 1.00000
  Nb4 Nb 0.50000 0.76171 0.23829 1.00000
  Nb5 Nb 0.50000 0.23829 0.76171 1.00000
  Nb6 Nb 0.99392 0.74934 0.74934 1.00000
  Nb7 Nb 0.00000 0.24868 0.75132 1.00000
  Nb8 Nb 0.49782 0.75422 0.75422 1.00000
  C1 C 0.50000 0.00000 0.00000 1.00000
  C2 C 0.00000 0.50000 0.00000 1.00000
  C3 C 0.00000 0.00000 0.00000 1.00000
  C4 C 0.00000 0.00000 0.50000 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.50000 0.00000 0.50000 1.00000
  N3 N 0.50000 0.50000 0.50000 1.00000
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