Navigation

HEAS Data Platform · Materials Science Database

Nb8HC3N4

Alexandria ALEX

Alex-ID: agm091807265 · Space group: R-3m (#166)

Basic Information

Formula
Nb8HC3N4
Alex-ID
agm091807265
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
177.76
ų
Cell a
6.3105
Å
Cell b
6.3105
Å
Cell c
6.3105
Å
α angle
60.02
°
β angle
60.02
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb8HC3N4
Nb
8.00 · 50.0%
H
1.00 · 6.3%
C
3.00 · 18.8%
N
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0877
eV/atom
Formation energy
-0.8217
eV/atom
Corrected total energy
-156.4268
eV
Raw total energy
-156.4268
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9174
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_146_spg166

Decomposition

Nb3HC2 H4C Nb6C5 NbN

Computed at

2025-05-28 06:02:20

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: agm091807265).

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 agm091807265
data_agm091807265
_cell_length_a     6.31051
_cell_length_b     6.31051
_cell_length_c     6.31051
_cell_angle_alpha  60.01670
_cell_angle_beta   60.01670
_cell_angle_gamma  60.01670
_cell_volume       177.76343
_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 0.24235 0.76080 0.24235 1.00000
  Nb2 Nb 0.75765 0.23920 0.75765 1.00000
  Nb3 Nb 0.76080 0.24235 0.24235 1.00000
  Nb4 Nb 0.23920 0.75765 0.75765 1.00000
  Nb5 Nb 0.24235 0.24235 0.76080 1.00000
  Nb6 Nb 0.75765 0.75765 0.23920 1.00000
  Nb7 Nb 0.24141 0.24141 0.24141 1.00000
  Nb8 Nb 0.75859 0.75859 0.75859 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  C1 C 0.00000 0.50000 0.00000 1.00000
  C2 C 0.50000 0.00000 0.00000 1.00000
  C3 C 0.00000 0.00000 0.50000 1.00000
  N1 N 0.50000 0.00000 0.50000 1.00000
  N2 N 0.00000 0.50000 0.50000 1.00000
  N3 N 0.50000 0.50000 0.00000 1.00000
  N4 N 0.50000 0.50000 0.50000 1.00000
Get direct link