K2Ni(CO5)2

Alexandria ALEX

Alex-ID: agm005246379 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

K2Ni(CO5)2

Alex-ID

agm005246379

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

461.24

Å³

Cell a

5.6471

Cell b

7.2261

Cell c

11.5018

α angle

79.34

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K2Ni(CO5)2

4.00 · 13.3%

2.00 · 6.7%

4.00 · 13.3%

20.00 · 66.7%

Energy & Stability

Energy above hull

0.2842

eV/atom

Formation energy

-1.2267

eV/atom

Corrected total energy

-188.8367

Raw total energy

-170.4629

Electronic Structure

Indirect band gap

0.5212

Direct band gap

0.5493

DOS at Fermi level

-0.5196

Total magnetisation

8.0717

μB

Additional Information

Prototype ID

AB2C2D10_94_spg14

Decomposition

NiCO3 K3(CO3)2 KO12 K2CO3

Computed at

2023-05-14 11:57:01.359253

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: agm005246379).

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 agm005246379
data_agm005246379
_cell_length_a     5.64706
_cell_length_b     7.22605
_cell_length_c     11.50180
_cell_angle_alpha  79.33922
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       461.24073
_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 0.66600 0.74813 0.32229 1.00000
  K2 K 0.33400 0.25187 0.67771 1.00000
  K3 K 0.16600 0.25187 0.17771 1.00000
  K4 K 0.83400 0.74813 0.82229 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.00000 1.00000
  C1 C 0.19924 0.73347 0.13604 1.00000
  C2 C 0.80076 0.26653 0.86396 1.00000
  C3 C 0.69924 0.26653 0.36396 1.00000
  C4 C 0.30076 0.73347 0.63604 1.00000
  O1 O 0.08778 0.61724 0.20745 1.00000
  O2 O 0.91222 0.38276 0.79255 1.00000
  O3 O 0.58778 0.38276 0.29255 1.00000
  O4 O 0.41222 0.61724 0.70745 1.00000
  O5 O 0.16339 0.80533 0.43359 1.00000
  O6 O 0.83661 0.19467 0.56641 1.00000
  O7 O 0.66339 0.19467 0.06641 1.00000
  O8 O 0.33661 0.80533 0.93359 1.00000
  O9 O 0.75023 0.88092 0.06601 1.00000
  O10 O 0.24977 0.11908 0.93399 1.00000
  O11 O 0.25023 0.11908 0.43399 1.00000
  O12 O 0.74977 0.88092 0.56601 1.00000
  O13 O 0.20975 0.68121 0.02125 1.00000
  O14 O 0.79025 0.31879 0.97875 1.00000
  O15 O 0.70975 0.31879 0.47875 1.00000
  O16 O 0.29025 0.68121 0.52125 1.00000
  O17 O 0.30535 0.88387 0.14784 1.00000
  O18 O 0.69465 0.11613 0.85216 1.00000
  O19 O 0.80535 0.11613 0.35216 1.00000
  O20 O 0.19465 0.88387 0.64784 1.00000

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