Navigation

HEAS Data Platform · Materials Science Database

K3(NiO2)2

Alexandria ALEX

Alex-ID: agm005665302 · Space group: C2/c (#15)

Basic Information

Formula
K3(NiO2)2
Alex-ID
agm005665302
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
332.16
ų
Cell a
5.6229
Å
Cell b
8.9931
Å
Cell c
8.9931
Å
α angle
56.24
°
β angle
114.91
°
γ angle
114.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3(NiO2)2
K
6.00 · 33.3%
Ni
4.00 · 22.2%
O
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0900
eV/atom
Formation energy
-1.1068
eV/atom
Corrected total energy
-89.3361
eV
Raw total energy
-75.0618
eV

Electronic Structure

Indirect band gap
0.3222
eV
Direct band gap
0.3580
eV
DOS at Fermi level
0.0947
Total magnetisation
10.0282
μB

Additional Information

Prototype ID

A2B3C4_156_spg15

Decomposition

K3NiO3 NiO

Computed at

2023-06-30 21:04:19.133112

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: agm005665302).

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 agm005665302
data_agm005665302
_cell_length_a     5.62288
_cell_length_b     8.99313
_cell_length_c     8.99313
_cell_angle_alpha  56.23746
_cell_angle_beta   114.91135
_cell_angle_gamma  114.91135
_cell_volume       332.16065
_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 0.86201 0.99203 0.29167 1.00000
  K2 K 0.63799 0.70833 0.00797 1.00000
  K3 K 0.13799 0.00797 0.70833 1.00000
  K4 K 0.36201 0.29167 0.99203 1.00000
  K5 K 0.25000 0.63471 0.36529 1.00000
  K6 K 0.75000 0.36529 0.63471 1.00000
  Ni1 Ni 0.52760 0.18147 0.40340 1.00000
  Ni2 Ni 0.97240 0.59660 0.81853 1.00000
  Ni3 Ni 0.47240 0.81853 0.59660 1.00000
  Ni4 Ni 0.02760 0.40340 0.18147 1.00000
  O1 O 0.36354 0.98501 0.33210 1.00000
  O2 O 0.13646 0.66790 0.01499 1.00000
  O3 O 0.63646 0.01499 0.66790 1.00000
  O4 O 0.86354 0.33210 0.98501 1.00000
  O5 O 0.26538 0.27710 0.39849 1.00000
  O6 O 0.23462 0.60151 0.72290 1.00000
  O7 O 0.73462 0.72290 0.60151 1.00000
  O8 O 0.76538 0.39849 0.27710 1.00000
Get direct link