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HEAS Data Platform · Materials Science Database

KFe2NiI8

Alexandria ALEX

Alex-ID: agm004885876 · Space group: C2/m (#12)

Basic Information

Formula
KFe2NiI8
Alex-ID
agm004885876
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
474.98
ų
Cell a
7.0769
Å
Cell b
7.0769
Å
Cell c
10.2070
Å
α angle
85.46
°
β angle
85.46
°
γ angle
68.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KFe2NiI8
K
1.00 · 8.3%
Fe
2.00 · 16.7%
Ni
1.00 · 8.3%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0440
eV/atom
Formation energy
-0.3273
eV/atom
Corrected total energy
-40.1396
eV
Raw total energy
-40.1396
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
8.4280
Total magnetisation
7.3116
μB

Additional Information

Prototype ID

ABC2D8_408_spg2

Decomposition

KFeI4 FeI2 NiI2

Computed at

2023-01-01 22:25:52.306722

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: agm004885876).

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 agm004885876
data_agm004885876
_cell_length_a     7.07689
_cell_length_b     7.07689
_cell_length_c     10.20701
_cell_angle_alpha  85.45808
_cell_angle_beta   85.45808
_cell_angle_gamma  68.98304
_cell_volume       474.97670
_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 0.50000 1.00000
  Fe1 Fe 0.62366 0.62366 0.21217 1.00000
  Fe2 Fe 0.37634 0.37634 0.78783 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  I1 I 0.76798 0.25447 0.80383 1.00000
  I2 I 0.76873 0.76873 0.00650 1.00000
  I3 I 0.69345 0.69345 0.44076 1.00000
  I4 I 0.30655 0.30655 0.55924 1.00000
  I5 I 0.23127 0.23127 0.99350 1.00000
  I6 I 0.25447 0.76798 0.80383 1.00000
  I7 I 0.74553 0.23202 0.19617 1.00000
  I8 I 0.23202 0.74553 0.19617 1.00000
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