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KCaNi2H3(SeO5)2

Alexandria ALEX

Alex-ID: agm005227370 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
KCaNi2H3(SeO5)2
Alex-ID
agm005227370
Elements
6
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
275.47
ų
Cell a
5.5165
Å
Cell b
6.6643
Å
Cell c
8.3505
Å
α angle
100.91
°
β angle
94.88
°
γ angle
111.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCaNi2H3(SeO5)2
K
1.00 · 5.3%
Ca
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
0.1354
eV/atom
Formation energy
-1.4605
eV/atom
Corrected total energy
-108.7048
eV
Raw total energy
-97.3539
eV

Electronic Structure

Indirect band gap
1.7534
eV
Direct band gap
1.8851
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0323
μB

Additional Information

Prototype ID

ABC2D2E3F10_28_spg1

Decomposition

K2Ca(SeO4)2 Ni3H2Se3O10 NiO CaSeO3 Ni(HO)2

Computed at

2023-05-07 21:08:00.462025

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: agm005227370).

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 agm005227370
data_agm005227370
_cell_length_a     5.51650
_cell_length_b     6.66426
_cell_length_c     8.35047
_cell_angle_alpha  100.90973
_cell_angle_beta   94.87593
_cell_angle_gamma  111.95319
_cell_volume       275.46643
_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 0.66733 0.18462 0.54782 1.00000
  Ca1 Ca 0.95689 0.79258 0.31644 1.00000
  Ni1 Ni 0.00589 0.54440 0.01336 1.00000
  Ni2 Ni 0.48656 0.91100 0.99939 1.00000
  H1 H 0.57535 0.34441 0.12651 1.00000
  H2 H 0.33021 0.51000 0.80417 1.00000
  H3 H 0.49755 0.50605 0.00814 1.00000
  Se1 Se 0.94230 0.84027 0.76423 1.00000
  Se2 Se 0.10118 0.22291 0.22248 1.00000
  O1 O 0.82075 0.80709 0.56630 1.00000
  O2 O 0.20192 0.20122 0.41654 1.00000
  O3 O 0.27587 0.95968 0.79124 1.00000
  O4 O 0.83651 0.57855 0.79357 1.00000
  O5 O 0.76206 0.04077 0.21088 1.00000
  O6 O 0.08068 0.48294 0.25347 1.00000
  O7 O 0.64898 0.48440 0.09292 1.00000
  O8 O 0.33948 0.56578 0.92195 1.00000
  O9 O 0.81321 0.00509 0.87211 1.00000
  O10 O 0.18361 0.86327 0.11417 1.00000
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