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KNi3

Alexandria ALEX

Alex-ID: agm004368918 · Space group: Pmmm (#47)

Basic Information

Formula
KNi3
Alex-ID
agm004368918
Elements
2
Sites
4
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
66.31
ų
Cell a
3.3108
Å
Cell b
2.6786
Å
Cell c
7.9528
Å
α angle
70.10
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNi3
K
1.00 · 25.0%
Ni
3.00 · 75.0%

Energy & Stability

Energy above hull
0.5373
eV/atom
Formation energy
0.5373
eV/atom
Corrected total energy
-16.3047
eV
Raw total energy
-16.3047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
7.2068
Total magnetisation
1.6572
μB

Additional Information

Prototype ID

AB3_1259_spg47

Decomposition

Ni K

Computed at

2023-03-12 15:03:18.906218

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: agm004368918).

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 agm004368918
data_agm004368918
_cell_length_a     3.31079
_cell_length_b     2.67861
_cell_length_c     7.95276
_cell_angle_alpha  70.09595
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       66.31449
_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 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.83634 0.66159 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
  Ni3 Ni 0.50000 0.16366 0.33841 1.00000
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