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Nb4CN

Alexandria ALEX

Alex-ID: agm005779157 · Space group: C2/m (#12)

Basic Information

Formula
Nb4CN
Alex-ID
agm005779157
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
169.64
ų
Cell a
3.1437
Å
Cell b
5.4664
Å
Cell c
9.8718
Å
α angle
90.30
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb4CN
Nb
8.00 · 66.7%
C
2.00 · 16.7%
N
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0494
eV/atom
Formation energy
-0.7071
eV/atom
Corrected total energy
-123.3954
eV
Raw total energy
-123.3954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6278
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2167_spg12

Decomposition

Nb6C2N Nb2N

Computed at

2023-07-27 11:11:52.742564

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: agm005779157).

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 agm005779157
data_agm005779157
_cell_length_a     3.14367
_cell_length_b     5.46643
_cell_length_c     9.87178
_cell_angle_alpha  90.30032
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       169.64083
_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 0.50012 0.16606 0.37525 1.00000
  Nb2 Nb 0.00012 0.33394 0.12475 1.00000
  Nb3 Nb 0.49988 0.83394 0.62475 1.00000
  Nb4 Nb 0.99988 0.66606 0.87525 1.00000
  Nb5 Nb 0.00002 0.66547 0.37542 1.00000
  Nb6 Nb 0.50002 0.83453 0.12458 1.00000
  Nb7 Nb 0.99998 0.33453 0.62458 1.00000
  Nb8 Nb 0.49998 0.16547 0.87542 1.00000
  C1 C 0.50000 0.50000 0.50000 1.00000
  C2 C 0.00000 0.00000 0.00000 1.00000
  N1 N 0.00000 0.00000 0.50000 1.00000
  N2 N 0.50000 0.50000 0.00000 1.00000
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