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Ni(C2N3)2

Alexandria ALEX

Alex-ID: agm005252252 · Space group: Pnnm (#58)

Alexandria Database API

Basic Information

Formula
Ni(C2N3)2
Alex-ID
agm005252252
Elements
3
Sites
22
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
323.61
ų
Cell a
6.3826
Å
Cell b
6.9522
Å
Cell c
7.2930
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni(C2N3)2
Ni
2.00 · 9.1%
C
8.00 · 36.4%
N
12.00 · 54.5%

Energy & Stability

Energy above hull
0.2158
eV/atom
Formation energy
0.1928
eV/atom
Corrected total energy
-176.5474
eV
Raw total energy
-176.5474
eV

Electronic Structure

Indirect band gap
0.9514
eV
Direct band gap
0.9514
eV
DOS at Fermi level
-0.0214
Total magnetisation
4.0152
μB

Additional Information

Prototype ID

AB4C6_99_spg58

Decomposition

N2 C NiN2

Computed at

2023-05-08 22:14:51.123481

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: agm005252252).

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 agm005252252
data_agm005252252
_cell_length_a     6.38257
_cell_length_b     6.95224
_cell_length_c     7.29299
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       323.61307
_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 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  C1 C 0.77236 0.17638 0.65527 1.00000
  C2 C 0.27236 0.32362 0.84473 1.00000
  C3 C 0.77236 0.17638 0.34473 1.00000
  C4 C 0.27236 0.32362 0.15527 1.00000
  C5 C 0.72764 0.67638 0.15527 1.00000
  C6 C 0.22764 0.82362 0.34473 1.00000
  C7 C 0.22764 0.82362 0.65527 1.00000
  C8 C 0.72764 0.67638 0.84473 1.00000
  N1 N 0.79611 0.74674 0.00000 1.00000
  N2 N 0.29611 0.75326 0.50000 1.00000
  N3 N 0.82560 0.11975 0.20056 1.00000
  N4 N 0.32560 0.38025 0.29944 1.00000
  N5 N 0.67440 0.61975 0.29944 1.00000
  N6 N 0.17440 0.88025 0.20056 1.00000
  N7 N 0.17440 0.88025 0.79944 1.00000
  N8 N 0.67440 0.61975 0.70056 1.00000
  N9 N 0.32560 0.38025 0.70056 1.00000
  N10 N 0.82560 0.11975 0.79944 1.00000
  N11 N 0.70389 0.24674 0.50000 1.00000
  N12 N 0.20389 0.25326 0.00000 1.00000
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