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Nb5C4N

Alexandria ALEX

Alex-ID: agm065058883 · Space group: R-3m (#166)

Basic Information

Formula
Nb5C4N
Alex-ID
agm065058883
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
113.62
ų
Cell a
13.0769
Å
Cell b
13.0769
Å
Cell c
13.0769
Å
α angle
13.98
°
β angle
13.98
°
γ angle
13.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb5C4N
Nb
5.00 · 50.0%
C
4.00 · 40.0%
N
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0594
eV/atom
Formation energy
-0.6118
eV/atom
Corrected total energy
-101.3144
eV
Raw total energy
-101.3144
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4381
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_27_spg166

Decomposition

Nb6C5 C NbN

Computed at

2024-08-15 21:04:39.281718

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: agm065058883).

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 agm065058883
data_agm065058883
_cell_length_a     13.07695
_cell_length_b     13.07695
_cell_length_c     13.07695
_cell_angle_alpha  13.98209
_cell_angle_beta   13.98209
_cell_angle_gamma  13.98209
_cell_volume       113.62152
_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 0.40046 0.40046 0.40046 1.00000
  Nb2 Nb 0.00000 0.00000 0.00000 1.00000
  Nb3 Nb 0.59954 0.59954 0.59954 1.00000
  Nb4 Nb 0.79904 0.79904 0.79904 1.00000
  Nb5 Nb 0.20096 0.20096 0.20096 1.00000
  C1 C 0.89952 0.89952 0.89952 1.00000
  C2 C 0.29988 0.29988 0.29988 1.00000
  C3 C 0.70012 0.70012 0.70012 1.00000
  C4 C 0.10048 0.10048 0.10048 1.00000
  N1 N 0.50000 0.50000 0.50000 1.00000
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