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Ni(C4N3)2

Alexandria ALEX

Alex-ID: agm005285510 · Space group: Pmna (#53)

Alexandria Database API

Basic Information

Formula
Ni(C4N3)2
Alex-ID
agm005285510
Elements
3
Sites
30
Space group
Pmna (#53)
Crystal system
orthorhombic
Volume
479.74
ų
Cell a
5.4341
Å
Cell b
6.8849
Å
Cell c
12.8227
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni(C4N3)2
Ni
2.00 · 6.7%
C
16.00 · 53.3%
N
12.00 · 40.0%

Energy & Stability

Energy above hull
0.3592
eV/atom
Formation energy
0.3424
eV/atom
Corrected total energy
-244.3084
eV
Raw total energy
-244.3084
eV

Electronic Structure

Indirect band gap
0.8100
eV
Direct band gap
0.8814
eV
DOS at Fermi level
-0.4249
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_36_spg53

Decomposition

N2 C NiN2

Computed at

2023-05-14 02:34:37.901606

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: agm005285510).

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 agm005285510
data_agm005285510
_cell_length_a     5.43414
_cell_length_b     6.88488
_cell_length_c     12.82274
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       479.74311
_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
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  C1 C 0.55734 0.00000 0.71472 1.00000
  C2 C 0.55734 0.50000 0.78528 1.00000
  C3 C 0.44266 0.00000 0.28528 1.00000
  C4 C 0.44266 0.50000 0.21472 1.00000
  C5 C 0.37216 0.00000 0.63730 1.00000
  C6 C 0.37216 0.50000 0.86270 1.00000
  C7 C 0.62784 0.00000 0.36270 1.00000
  C8 C 0.62784 0.50000 0.13730 1.00000
  C9 C 0.27428 0.17175 0.59713 1.00000
  C10 C 0.27428 0.32825 0.90287 1.00000
  C11 C 0.72572 0.17175 0.40287 1.00000
  C12 C 0.27428 0.67175 0.90287 1.00000
  C13 C 0.72572 0.82825 0.40287 1.00000
  C14 C 0.72572 0.67175 0.09713 1.00000
  C15 C 0.27428 0.82825 0.59713 1.00000
  C16 C 0.72572 0.32825 0.09713 1.00000
  N1 N 0.18863 0.30868 0.55725 1.00000
  N2 N 0.18863 0.19132 0.94275 1.00000
  N3 N 0.81137 0.30868 0.44275 1.00000
  N4 N 0.18863 0.80868 0.94275 1.00000
  N5 N 0.81137 0.69132 0.44275 1.00000
  N6 N 0.81137 0.80868 0.05725 1.00000
  N7 N 0.18863 0.69132 0.55725 1.00000
  N8 N 0.81137 0.19132 0.05725 1.00000
  N9 N 0.71029 0.00000 0.77908 1.00000
  N10 N 0.71029 0.50000 0.72092 1.00000
  N11 N 0.28971 0.00000 0.22092 1.00000
  N12 N 0.28971 0.50000 0.27908 1.00000
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