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KNi5

Alexandria ALEX

Alex-ID: agm005466053 · Space group: P4/mmm (#123)

Basic Information

Formula
KNi5
Alex-ID
agm005466053
Elements
2
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
86.96
ų
Cell a
2.8881
Å
Cell b
2.8881
Å
Cell c
10.4256
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNi5
K
1.00 · 16.7%
Ni
5.00 · 83.3%

Energy & Stability

Energy above hull
0.3960
eV/atom
Formation energy
0.3960
eV/atom
Corrected total energy
-27.6453
eV
Raw total energy
-27.6453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
9.7052
Total magnetisation
2.6141
μB

Additional Information

Prototype ID

AB5_254_spg123

Decomposition

Ni K

Computed at

2023-03-21 08:31:35.309092

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: agm005466053).

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 agm005466053
data_agm005466053
_cell_length_a     2.88811
_cell_length_b     2.88811
_cell_length_c     10.42564
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       86.96227
_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 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.74947 1.00000
  Ni2 Ni 0.00000 0.00000 0.25053 1.00000
  Ni3 Ni 0.50000 0.50000 0.62850 1.00000
  Ni4 Ni 0.50000 0.50000 0.37150 1.00000
  Ni5 Ni 0.00000 0.00000 0.50000 1.00000
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