K12(NiO2)7

Alexandria ALEX

Alex-ID: agm007993748 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula

K12(NiO2)7

Alex-ID

agm007993748

Elements

Sites

Space group

Cm (#8)

Crystal system

monoclinic

Volume

551.61

Å³

Cell a

11.1736

Cell b

11.1736

Cell c

6.0901

α angle

79.31

β angle

79.31

γ angle

127.08

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K12(NiO2)7

12.00 · 36.4%

7.00 · 21.2%

14.00 · 42.4%

Energy & Stability

Energy above hull

0.0553

eV/atom

Formation energy

-1.1501

eV/atom

Corrected total energy

-161.0831

Raw total energy

-136.1031

Electronic Structure

Indirect band gap

1.1589

Direct band gap

1.1592

DOS at Fermi level

-0.0183

Total magnetisation

1.8310

μB

Additional Information

Prototype ID

A7B12C14_0_spg8

Decomposition

K3NiO3 K2NiO2 NiO

Computed at

2024-10-31 04:50:48.534442

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: agm007993748).

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 agm007993748
data_agm007993748
_cell_length_a     11.17359
_cell_length_b     11.17359
_cell_length_c     6.09006
_cell_angle_alpha  79.31376
_cell_angle_beta   79.31376
_cell_angle_gamma  127.07562
_cell_volume       551.60998
_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 0.17064 0.63603 0.35818 1.00000
  K2 K 0.63603 0.17064 0.35818 1.00000
  K3 K 0.75331 0.44684 0.64535 1.00000
  K4 K 0.44684 0.75331 0.64535 1.00000
  K5 K 0.60702 0.60702 0.65343 1.00000
  K6 K 0.32142 0.47286 0.35118 1.00000
  K7 K 0.47286 0.32142 0.35118 1.00000
  K8 K 0.24270 0.88997 0.66479 1.00000
  K9 K 0.88997 0.24270 0.66479 1.00000
  K10 K 0.02213 0.85103 0.31859 1.00000
  K11 K 0.85103 0.02213 0.31859 1.00000
  K12 K 0.06038 0.06038 0.68201 1.00000
  Ni1 Ni 0.46066 0.03303 0.99694 1.00000
  Ni2 Ni 0.03303 0.46066 0.99694 1.00000
  Ni3 Ni 0.32856 0.18652 0.96810 1.00000
  Ni4 Ni 0.18652 0.32856 0.96810 1.00000
  Ni5 Ni 0.88419 0.59788 0.02648 1.00000
  Ni6 Ni 0.59788 0.88419 0.02648 1.00000
  Ni7 Ni 0.74373 0.74373 0.03301 1.00000
  O1 O 0.57012 0.00141 0.79150 1.00000
  O2 O 0.00141 0.57012 0.79150 1.00000
  O3 O 0.47227 0.91233 0.24124 1.00000
  O4 O 0.91233 0.47227 0.24124 1.00000
  O5 O 0.45108 0.15609 0.75256 1.00000
  O6 O 0.15609 0.45108 0.75256 1.00000
  O7 O 0.31282 0.31282 0.73678 1.00000
  O8 O 0.87686 0.73189 0.79778 1.00000
  O9 O 0.73189 0.87686 0.79778 1.00000
  O10 O 0.35088 0.06354 0.20436 1.00000
  O11 O 0.06354 0.35088 0.20436 1.00000
  O12 O 0.19505 0.19505 0.20006 1.00000
  O13 O 0.76158 0.61509 0.26026 1.00000
  O14 O 0.61509 0.76158 0.26026 1.00000

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