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KFe9Ni2

Alexandria ALEX

Alex-ID: agm002217852 · Space group: P6/mmm (#191)

Basic Information

Formula
KFe9Ni2
Alex-ID
agm002217852
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
142.16
ų
Cell a
2.4844
Å
Cell b
8.1281
Å
Cell c
8.1281
Å
α angle
119.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KFe9Ni2
Ni
2.00 · 16.7%
K
1.00 · 8.3%
Fe
9.00 · 75.0%

Energy & Stability

Energy above hull
0.6803
eV/atom
Formation energy
0.6599
eV/atom
Corrected total energy
-80.9159
eV
Raw total energy
-80.9158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
24.1013
Total magnetisation
4.4879
μB

Additional Information

Prototype ID

AB2C9_9_spg191

Decomposition

FeNi K Fe

Computed at

2018-07-19 14:22:31

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: agm002217852).

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 agm002217852
data_agm002217852
_cell_length_a     2.48445
_cell_length_b     8.12811
_cell_length_c     8.12811
_cell_angle_alpha  119.99358
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       142.15690
_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
  Ni1 Ni 0.00000 0.66666 0.33334 1.00000
  Ni2 Ni 0.00000 0.33334 0.66666 1.00000
  K1 K 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.19021 0.80979 1.00000
  Fe2 Fe 0.50000 0.38040 0.19028 1.00000
  Fe3 Fe 0.00000 0.50000 0.00000 1.00000
  Fe4 Fe 0.50000 0.80979 0.19021 1.00000
  Fe5 Fe 0.50000 0.19028 0.38040 1.00000
  Fe6 Fe 0.50000 0.80972 0.61960 1.00000
  Fe7 Fe 0.50000 0.61960 0.80972 1.00000
  Fe8 Fe 0.00000 0.50000 0.50000 1.00000
  Fe9 Fe 0.00000 0.00000 0.50000 1.00000
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