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K(NiH2)4

Alexandria ALEX

Alex-ID: agm097604045 · Space group: Cm (#8)

Basic Information

Formula
K(NiH2)4
Alex-ID
agm097604045
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
136.81
ų
Cell a
4.3740
Å
Cell b
6.7285
Å
Cell c
5.0372
Å
α angle
112.26
°
β angle
89.99
°
γ angle
93.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(NiH2)4
K
1.00 · 7.7%
Ni
4.00 · 30.8%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0580
eV/atom
Formation energy
-0.1348
eV/atom
Corrected total energy
-51.9086
eV
Raw total energy
-51.9086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4103
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2105_spg8

Decomposition

K(NiH2)4

Computed at

2025-06-16 01:41:34

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: agm097604045).

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 agm097604045
data_agm097604045
_cell_length_a     4.37401
_cell_length_b     6.72846
_cell_length_c     5.03715
_cell_angle_alpha  112.25799
_cell_angle_beta   89.99111
_cell_angle_gamma  93.98222
_cell_volume       136.81312
_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 0.34196 0.15535 0.11730 1.00000
  Ni1 Ni 0.71875 0.68478 0.88066 1.00000
  Ni2 Ni 0.71606 0.68486 0.38074 1.00000
  Ni3 Ni 0.21303 0.66198 0.61896 1.00000
  Ni4 Ni 0.21310 0.66196 0.11903 1.00000
  H1 H 0.67985 0.23311 0.65682 1.00000
  H2 H 0.53398 0.55051 0.56307 1.00000
  H3 H 0.53395 0.55034 0.06255 1.00000
  H4 H 0.03913 0.53497 0.80480 1.00000
  H5 H 0.03146 0.53656 0.30560 1.00000
  H6 H 0.66559 0.10971 0.59448 1.00000
  H7 H 0.90651 0.81794 0.69874 1.00000
  H8 H 0.90663 0.81792 0.19725 1.00000
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