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Ni(NO4)2

Alexandria ALEX

Alex-ID: agm005262158 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Ni(NO4)2
Alex-ID
agm005262158
Elements
3
Sites
22
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
290.08
ų
Cell a
5.5168
Å
Cell b
6.0916
Å
Cell c
8.6872
Å
α angle
83.53
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni(NO4)2
Ni
2.00 · 9.1%
N
4.00 · 18.2%
O
16.00 · 72.7%

Energy & Stability

Energy above hull
0.3440
eV/atom
Formation energy
-0.4697
eV/atom
Corrected total energy
-133.0413
eV
Raw total energy
-117.4766
eV

Electronic Structure

Indirect band gap
0.5747
eV
Direct band gap
0.5787
eV
DOS at Fermi level
-0.4918
Total magnetisation
8.0200
μB

Additional Information

Prototype ID

AB2C8_182_spg14

Decomposition

NiO8 NO4 Ni(NO3)2

Computed at

2023-05-09 04:42:12.469074

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: agm005262158).

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 agm005262158
data_agm005262158
_cell_length_a     5.51675
_cell_length_b     6.09161
_cell_length_c     8.68723
_cell_angle_alpha  83.52965
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       290.08253
_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 0.00000 0.50000 1.00000
  N1 N 0.14703 0.22596 0.21142 1.00000
  N2 N 0.64703 0.77404 0.28858 1.00000
  N3 N 0.85297 0.77404 0.78858 1.00000
  N4 N 0.35297 0.22596 0.71142 1.00000
  O1 O 0.18962 0.05208 0.30949 1.00000
  O2 O 0.68962 0.94792 0.19051 1.00000
  O3 O 0.81038 0.94792 0.69051 1.00000
  O4 O 0.31038 0.05208 0.80949 1.00000
  O5 O 0.99601 0.36760 0.23892 1.00000
  O6 O 0.49601 0.63240 0.26108 1.00000
  O7 O 0.00399 0.63240 0.76108 1.00000
  O8 O 0.50399 0.36760 0.73892 1.00000
  O9 O 0.26555 0.24527 0.08692 1.00000
  O10 O 0.76555 0.75473 0.41308 1.00000
  O11 O 0.73445 0.75473 0.91308 1.00000
  O12 O 0.23445 0.24527 0.58692 1.00000
  O13 O 0.70547 0.21600 0.94549 1.00000
  O14 O 0.20547 0.78400 0.55451 1.00000
  O15 O 0.29453 0.78400 0.05451 1.00000
  O16 O 0.79453 0.21600 0.44549 1.00000
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