K4Ni(NO2)6

Alexandria ALEX

Alex-ID: agm003273645 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula

K4Ni(NO2)6

Alex-ID

agm003273645

Elements

Sites

Space group

R-3 (#148)

Crystal system

trigonal

Volume

383.55

Å³

Cell a

7.6053

Cell b

7.6053

Cell c

8.8268

α angle

64.48

β angle

64.48

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K4Ni(NO2)6

4.00 · 17.4%

1.00 · 4.3%

6.00 · 26.1%

12.00 · 52.2%

Energy & Stability

Energy above hull

0.1010

eV/atom

Formation energy

-1.2148

eV/atom

Corrected total energy

-145.3472

Raw total energy

-134.7558

Electronic Structure

Indirect band gap

2.0396

Direct band gap

2.0432

DOS at Fermi level

0.0000

Total magnetisation

2.0000

μB

Additional Information

Prototype ID

AB4C6D12_0_spg148

Decomposition

NiN2 KNO3

Computed at

2022-01-15 23:49:21.270348

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: agm003273645).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm003273645
data_agm003273645
_cell_length_a     7.60527
_cell_length_b     7.60527
_cell_length_c     8.82676
_cell_angle_alpha  64.48120
_cell_angle_beta   64.48120
_cell_angle_gamma  60.00000
_cell_volume       383.55349
_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
  K1 K 0.19013 0.19013 0.42961 1.00000
  K2 K 0.80987 0.80987 0.57039 1.00000
  K3 K 0.62303 0.62303 0.13091 1.00000
  K4 K 0.37697 0.37697 0.86909 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  N1 N 0.07032 0.07806 0.16670 1.00000
  N2 N 0.31508 0.92968 0.83330 1.00000
  N3 N 0.07806 0.68492 0.16670 1.00000
  N4 N 0.92194 0.31508 0.83330 1.00000
  N5 N 0.68492 0.07032 0.16670 1.00000
  N6 N 0.92968 0.92194 0.83330 1.00000
  O1 O 0.93146 0.14559 0.29536 1.00000
  O2 O 0.85441 0.37241 0.70464 1.00000
  O3 O 0.37242 0.06854 0.70464 1.00000
  O4 O 0.06854 0.85441 0.70464 1.00000
  O5 O 0.14559 0.62758 0.29536 1.00000
  O6 O 0.62758 0.93146 0.29536 1.00000
  O7 O 0.44881 0.74150 0.85518 1.00000
  O8 O 0.04549 0.55119 0.14482 1.00000
  O9 O 0.25850 0.04549 0.14482 1.00000
  O10 O 0.55119 0.25850 0.14482 1.00000
  O11 O 0.74150 0.95451 0.85518 1.00000
  O12 O 0.95451 0.44881 0.85518 1.00000

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