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KRb2NiH4

Alexandria ALEX

Alex-ID: agm004769770 · Space group: Fddd (#70)

Basic Information

Formula
KRb2NiH4
Alex-ID
agm004769770
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
458.77
ų
Cell a
5.5972
Å
Cell b
7.2191
Å
Cell c
12.6309
Å
α angle
85.07
°
β angle
77.20
°
γ angle
67.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb2NiH4
K
2.00 · 12.5%
Rb
4.00 · 25.0%
Ni
2.00 · 12.5%
H
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1984
eV/atom
Formation energy
-0.0364
eV/atom
Corrected total energy
-44.1423
eV
Raw total energy
-44.1423
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2965
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_512_spg70

Decomposition

Rb2NiH4 RbH KH Ni

Computed at

2022-07-14 08:53:27.349124

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: agm004769770).

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 agm004769770
data_agm004769770
_cell_length_a     5.59715
_cell_length_b     7.21914
_cell_length_c     12.63086
_cell_angle_alpha  85.07264
_cell_angle_beta   77.19893
_cell_angle_gamma  67.19098
_cell_volume       458.76723
_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 0.75000 0.50000 0.50000 1.00000
  K2 K 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.17693 1.00000 0.64614 1.00000
  Rb2 Rb 0.82307 0.00000 0.35386 1.00000
  Rb3 Rb 0.57307 0.50000 0.85386 1.00000
  Rb4 Rb 0.92693 0.50000 0.14614 1.00000
  Ni1 Ni 0.25000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.00000 1.00000
  H1 H 0.52000 0.83887 0.08908 1.00000
  H2 H 0.44796 0.16113 0.91092 1.00000
  H3 H 0.64113 0.83887 0.91092 1.00000
  H4 H 0.39091 0.16113 0.08908 1.00000
  H5 H 0.23000 0.66113 0.41092 1.00000
  H6 H 0.30204 0.33887 0.58908 1.00000
  H7 H 0.10887 0.66113 0.58908 1.00000
  H8 H 0.35909 0.33887 0.41092 1.00000
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