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Ni(NO2)4

Alexandria ALEX

Alex-ID: agm005252374 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Ni(NO2)4
Alex-ID
agm005252374
Elements
3
Sites
26
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
387.95
ų
Cell a
6.9787
Å
Cell b
6.9787
Å
Cell c
8.5088
Å
α angle
82.11
°
β angle
82.11
°
γ angle
71.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni(NO2)4
Ni
2.00 · 7.7%
N
8.00 · 30.8%
O
16.00 · 61.5%

Energy & Stability

Energy above hull
0.1746
eV/atom
Formation energy
-0.6577
eV/atom
Corrected total energy
-171.6185
eV
Raw total energy
-156.0539
eV

Electronic Structure

Indirect band gap
0.1216
eV
Direct band gap
0.1871
eV
DOS at Fermi level
4.3512
Total magnetisation
7.9706
μB

Additional Information

Prototype ID

AB4C8_300_spg15

Decomposition

N2O Ni(NO3)2 NO2

Computed at

2023-05-10 22:21:02.806214

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: agm005252374).

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 agm005252374
data_agm005252374
_cell_length_a     6.97875
_cell_length_b     6.97875
_cell_length_c     8.50878
_cell_angle_alpha  82.11234
_cell_angle_beta   82.11234
_cell_angle_gamma  71.78778
_cell_volume       387.95434
_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 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
  N1 N 0.24999 0.23989 0.74325 1.00000
  N2 N 0.75001 0.76011 0.25675 1.00000
  N3 N 0.76011 0.75001 0.75675 1.00000
  N4 N 0.23989 0.24999 0.24325 1.00000
  N5 N 0.25313 0.73696 0.98947 1.00000
  N6 N 0.74687 0.26304 0.01053 1.00000
  N7 N 0.26304 0.74687 0.51053 1.00000
  N8 N 0.73696 0.25313 0.48947 1.00000
  O1 O 0.29101 0.07917 0.83807 1.00000
  O2 O 0.70899 0.92083 0.16193 1.00000
  O3 O 0.92083 0.70899 0.66193 1.00000
  O4 O 0.07917 0.29101 0.33807 1.00000
  O5 O 0.39222 0.82810 0.50787 1.00000
  O6 O 0.60778 0.17190 0.49213 1.00000
  O7 O 0.17190 0.60778 0.99213 1.00000
  O8 O 0.82810 0.39222 0.00787 1.00000
  O9 O 0.73938 0.89894 0.83361 1.00000
  O10 O 0.26062 0.10106 0.16639 1.00000
  O11 O 0.10106 0.26062 0.66639 1.00000
  O12 O 0.89894 0.73938 0.33361 1.00000
  O13 O 0.58405 0.27730 0.95911 1.00000
  O14 O 0.41595 0.72270 0.04089 1.00000
  O15 O 0.72270 0.41595 0.54089 1.00000
  O16 O 0.27730 0.58405 0.45911 1.00000
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