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HEAS Data Platform · Materials Science Database

KV2NiO6

Alexandria ALEX

Alex-ID: agm004976007 · Space group: C2/c (#15)

Basic Information

Formula
KV2NiO6
Alex-ID
agm004976007
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
334.10
ų
Cell a
6.0703
Å
Cell b
7.7296
Å
Cell c
7.7296
Å
α angle
88.80
°
β angle
73.88
°
γ angle
73.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KV2NiO6
K
2.00 · 10.0%
V
4.00 · 20.0%
Ni
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1623
eV/atom
Formation energy
-1.9942
eV/atom
Corrected total energy
-149.6294
eV
Raw total energy
-130.1459
eV

Electronic Structure

Indirect band gap
0.7092
eV
Direct band gap
0.7361
eV
DOS at Fermi level
-0.2803
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D6_425_spg15

Decomposition

V2Ni3O8 K2V3O8 Ni

Computed at

2022-07-30 16:58:00.912541

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: agm004976007).

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 agm004976007
data_agm004976007
_cell_length_a     6.07032
_cell_length_b     7.72958
_cell_length_c     7.72958
_cell_angle_alpha  88.79749
_cell_angle_beta   73.87911
_cell_angle_gamma  73.87911
_cell_volume       334.09829
_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 0.25000 0.89308 0.10692 1.00000
  K2 K 0.75000 0.10692 0.89308 1.00000
  V1 V 0.32608 0.77576 0.60881 1.00000
  V2 V 0.17392 0.39119 0.22424 1.00000
  V3 V 0.67392 0.22424 0.39119 1.00000
  V4 V 0.82608 0.60881 0.77576 1.00000
  Ni1 Ni 0.25000 0.21885 0.78115 1.00000
  Ni2 Ni 0.75000 0.78115 0.21885 1.00000
  O1 O 0.21661 0.97068 0.74215 1.00000
  O2 O 0.28339 0.25785 0.02932 1.00000
  O3 O 0.78339 0.02932 0.25785 1.00000
  O4 O 0.71661 0.74215 0.97068 1.00000
  O5 O 0.42819 0.82003 0.39048 1.00000
  O6 O 0.07181 0.60952 0.17997 1.00000
  O7 O 0.57181 0.17997 0.60952 1.00000
  O8 O 0.92819 0.39048 0.82003 1.00000
  O9 O 0.07669 0.67876 0.63600 1.00000
  O10 O 0.42331 0.36400 0.32124 1.00000
  O11 O 0.92331 0.32124 0.36400 1.00000
  O12 O 0.57669 0.63600 0.67876 1.00000
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