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KLiNi2H3(SeO5)2

Alexandria ALEX

Alex-ID: agm005241052 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
KLiNi2H3(SeO5)2
Alex-ID
agm005241052
Elements
6
Sites
19
Space group
Cm (#8)
Crystal system
monoclinic
Volume
223.72
ų
Cell a
5.9670
Å
Cell b
5.9670
Å
Cell c
8.0580
Å
α angle
65.40
°
β angle
65.40
°
γ angle
63.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLiNi2H3(SeO5)2
K
1.00 · 5.3%
Li
1.00 · 5.3%
Ni
2.00 · 10.5%
H
3.00 · 15.8%
Se
2.00 · 10.5%
O
10.00 · 52.6%

Energy & Stability

Energy above hull
0.1040
eV/atom
Formation energy
-1.3318
eV/atom
Corrected total energy
-106.1708
eV
Raw total energy
-94.8199
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.6813
eV
DOS at Fermi level
1.5310
Total magnetisation
4.8107
μB

Additional Information

Prototype ID

ABC2D2E3F10_19_spg8

Decomposition

Ni3H2Se3O10 KLiSeO4 Ni(HO)2 KNi2H3(SeO5)2 Li2SeO4

Computed at

2023-05-07 20:29:36.256539

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: agm005241052).

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 agm005241052
data_agm005241052
_cell_length_a     5.96697
_cell_length_b     5.96697
_cell_length_c     8.05805
_cell_angle_alpha  65.39623
_cell_angle_beta   65.39623
_cell_angle_gamma  63.39907
_cell_volume       223.72176
_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 0.48654 0.48654 0.46687 1.00000
  Li1 Li 0.59703 0.59703 0.73774 1.00000
  Ni1 Ni 0.01208 0.50139 0.98255 1.00000
  Ni2 Ni 0.50139 0.01208 0.98255 1.00000
  H1 H 0.24250 0.24250 0.28371 1.00000
  H2 H 0.80049 0.80049 0.74308 1.00000
  H3 H 0.40677 0.40677 0.11073 1.00000
  Se1 Se 0.09070 0.09070 0.73737 1.00000
  Se2 Se 0.91057 0.91057 0.25324 1.00000
  O1 O 0.20767 0.20767 0.50095 1.00000
  O2 O 0.79804 0.79804 0.48611 1.00000
  O3 O 0.74627 0.21583 0.76795 1.00000
  O4 O 0.21583 0.74627 0.76795 1.00000
  O5 O 0.23958 0.80027 0.18750 1.00000
  O6 O 0.80027 0.23958 0.18750 1.00000
  O7 O 0.30107 0.30107 0.13846 1.00000
  O8 O 0.71049 0.71049 0.86954 1.00000
  O9 O 0.25077 0.25077 0.82445 1.00000
  O10 O 0.79845 0.79845 0.14906 1.00000
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