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CsK2NiH4

Alexandria ALEX

Alex-ID: agm007492003 · Space group: I-42m (#121)

Basic Information

Formula
CsK2NiH4
Alex-ID
agm007492003
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
155.24
ų
Cell a
5.9114
Å
Cell b
5.9114
Å
Cell c
5.9114
Å
α angle
114.87
°
β angle
114.87
°
γ angle
99.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsK2NiH4
Cs
1.00 · 12.5%
K
2.00 · 25.0%
Ni
1.00 · 12.5%
H
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1228
eV/atom
Formation energy
-0.1246
eV/atom
Corrected total energy
-22.8006
eV
Raw total energy
-22.8006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3609
eV
DOS at Fermi level
2.6302
Total magnetisation
0.6631
μB

Additional Information

Prototype ID

ABC2D4_929_spg5

Decomposition

CsNiH3 Cs KH Ni

Computed at

2024-02-09 13:28:02

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: agm007492003).

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 agm007492003
data_agm007492003
_cell_length_a     5.91141
_cell_length_b     5.91141
_cell_length_c     5.91141
_cell_angle_alpha  114.87310
_cell_angle_beta   114.87310
_cell_angle_gamma  99.13609
_cell_volume       155.24357
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  K1 K 0.25000 0.75000 0.50000 1.00000
  K2 K 0.75000 0.25000 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  H1 H 0.60623 0.26623 0.00000 1.00000
  H2 H 0.26623 0.60623 0.00000 1.00000
  H3 H 0.73377 0.73377 0.34000 1.00000
  H4 H 0.39377 0.39377 0.66000 1.00000
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