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K2NiH8(SO6)2

Alexandria ALEX

Alex-ID: agm006297364 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
K2NiH8(SO6)2
Alex-ID
agm006297364
Elements
5
Sites
100
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,116.29
ų
Cell a
9.5578
Å
Cell b
10.0141
Å
Cell c
11.7202
Å
α angle
84.33
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2NiH8(SO6)2
K
8.00 · 8.0%
Ni
4.00 · 4.0%
H
32.00 · 32.0%
S
8.00 · 8.0%
O
48.00 · 48.0%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-1.7540
eV/atom
Corrected total energy
-582.0416
eV
Raw total energy
-534.3680
eV

Electronic Structure

Indirect band gap
4.2619
eV
Direct band gap
4.2653
eV
DOS at Fermi level
0.0000
Total magnetisation
8.3602
μB

Additional Information

Prototype ID

AB2C2D8E12_3_spg14

Decomposition

K2NiH12(SO7)2 K2SO4 NiH2SO5

Computed at

2024-07-10 04:34:52.330430

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: agm006297364).

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 agm006297364
data_agm006297364
_cell_length_a     9.55775
_cell_length_b     10.01407
_cell_length_c     11.72022
_cell_angle_alpha  84.33473
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1116.28678
_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 0.75660 0.25899 0.33247 1.00000
  K2 K 0.25660 0.74101 0.16753 1.00000
  K3 K 0.24340 0.74101 0.66753 1.00000
  K4 K 0.74340 0.25899 0.83247 1.00000
  K5 K 0.22764 0.23614 0.33141 1.00000
  K6 K 0.72764 0.76386 0.16859 1.00000
  K7 K 0.77236 0.76386 0.66859 1.00000
  K8 K 0.27236 0.23614 0.83141 1.00000
  Ni1 Ni 0.50000 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Ni3 Ni 0.50000 0.50000 0.00000 1.00000
  Ni4 Ni 0.00000 0.50000 0.50000 1.00000
  H1 H 0.52088 0.73307 0.55097 1.00000
  H2 H 0.02088 0.26693 0.94903 1.00000
  H3 H 0.47912 0.26693 0.44903 1.00000
  H4 H 0.97912 0.73307 0.05097 1.00000
  H5 H 0.48579 0.74215 0.41990 1.00000
  H6 H 0.98579 0.25785 0.08010 1.00000
  H7 H 0.51421 0.25785 0.58010 1.00000
  H8 H 0.01421 0.74215 0.91990 1.00000
  H9 H 0.22612 0.94872 0.44556 1.00000
  H10 H 0.72612 0.05128 0.05444 1.00000
  H11 H 0.77388 0.05128 0.55444 1.00000
  H12 H 0.27388 0.94872 0.94556 1.00000
  H13 H 0.22515 0.02979 0.55889 1.00000
  H14 H 0.72515 0.97021 0.94111 1.00000
  H15 H 0.77485 0.97021 0.44111 1.00000
  H16 H 0.27485 0.02979 0.05889 1.00000
  H17 H 0.13245 0.72836 0.40932 1.00000
  H18 H 0.63245 0.27164 0.09068 1.00000
  H19 H 0.86755 0.27164 0.59068 1.00000
  H20 H 0.36755 0.72836 0.90932 1.00000
  H21 H 0.75673 0.39099 0.58098 1.00000
  H22 H 0.25673 0.60901 0.91902 1.00000
  H23 H 0.13530 0.27516 0.57746 1.00000
  H24 H 0.63530 0.72484 0.92254 1.00000
  H25 H 0.86470 0.72484 0.42254 1.00000
  H26 H 0.36470 0.27516 0.07746 1.00000
  H27 H 0.23565 0.40037 0.57888 1.00000
  H28 H 0.73565 0.59963 0.92112 1.00000
  H29 H 0.76435 0.59963 0.42112 1.00000
  H30 H 0.26435 0.40037 0.07888 1.00000
  H31 H 0.24327 0.60901 0.41902 1.00000
  H32 H 0.74327 0.39099 0.08098 1.00000
  S1 S 0.50484 0.52050 0.29226 1.00000
  S2 S 0.49220 0.04899 0.20444 1.00000
  S3 S 0.00780 0.04899 0.70444 1.00000
  S4 S 0.50780 0.95101 0.79556 1.00000
  S5 S 0.99516 0.52050 0.79226 1.00000
  S6 S 0.49516 0.47950 0.70774 1.00000
  S7 S 0.99220 0.95101 0.29556 1.00000
  S8 S 0.00484 0.47950 0.20774 1.00000
  O1 O 0.84595 0.54379 0.82113 1.00000
  O2 O 0.34595 0.45621 0.67887 1.00000
  O3 O 0.15405 0.45621 0.17887 1.00000
  O4 O 0.65405 0.54379 0.32113 1.00000
  O5 O 0.02321 0.07048 0.82795 1.00000
  O6 O 0.52321 0.92952 0.67205 1.00000
  O7 O 0.97679 0.92952 0.17205 1.00000
  O8 O 0.47679 0.07048 0.32795 1.00000
  O9 O 0.50833 0.09430 0.81308 1.00000
  O10 O 0.00833 0.90570 0.68692 1.00000
  O11 O 0.49167 0.90570 0.18692 1.00000
  O12 O 0.99167 0.09430 0.31308 1.00000
  O13 O 0.51502 0.43540 0.83310 1.00000
  O14 O 0.01502 0.56460 0.66690 1.00000
  O15 O 0.48498 0.56460 0.16690 1.00000
  O16 O 0.98498 0.43540 0.33310 1.00000
  O17 O 0.02905 0.37633 0.81789 1.00000
  O18 O 0.52905 0.62367 0.68211 1.00000
  O19 O 0.41087 0.60648 0.35666 1.00000
  O20 O 0.47095 0.37633 0.31789 1.00000
  O21 O 0.34028 0.36289 0.03325 1.00000
  O22 O 0.84028 0.63711 0.46675 1.00000
  O23 O 0.65972 0.63711 0.96675 1.00000
  O24 O 0.15972 0.36289 0.53325 1.00000
  O25 O 0.34348 0.64125 0.95424 1.00000
  O26 O 0.84348 0.35875 0.54576 1.00000
  O27 O 0.91087 0.39352 0.14334 1.00000
  O28 O 0.15652 0.64125 0.45424 1.00000
  O29 O 0.21616 0.97395 0.01092 1.00000
  O30 O 0.71616 0.02605 0.48908 1.00000
  O31 O 0.78384 0.02605 0.98908 1.00000
  O32 O 0.28384 0.97395 0.51092 1.00000
  O33 O 0.97533 0.79528 0.97980 1.00000
  O34 O 0.47533 0.20472 0.52020 1.00000
  O35 O 0.02467 0.20472 0.02020 1.00000
  O36 O 0.52467 0.79528 0.47980 1.00000
  O37 O 0.58913 0.39352 0.64334 1.00000
  O38 O 0.08913 0.60648 0.85666 1.00000
  O39 O 0.12670 0.88601 0.33947 1.00000
  O40 O 0.62670 0.11399 0.16053 1.00000
  O41 O 0.87330 0.11399 0.66053 1.00000
  O42 O 0.37330 0.88601 0.83947 1.00000
  O43 O 0.12861 0.11954 0.64145 1.00000
  O44 O 0.62861 0.88046 0.85855 1.00000
  O45 O 0.87139 0.88046 0.35855 1.00000
  O46 O 0.37139 0.11954 0.14145 1.00000
  O47 O 0.65652 0.35875 0.04576 1.00000
  O48 O 0.97095 0.62367 0.18211 1.00000
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