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K4FeI8

Alexandria ALEX

Alex-ID: agm097444495 · Space group: Pm (#6)

Basic Information

Formula
K4FeI8
Alex-ID
agm097444495
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
620.24
ų
Cell a
4.5935
Å
Cell b
11.9192
Å
Cell c
12.4820
Å
α angle
65.17
°
β angle
89.98
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4FeI8
K
4.00 · 30.8%
Fe
1.00 · 7.7%
I
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0700
eV/atom
Formation energy
-0.8965
eV/atom
Corrected total energy
-36.9273
eV
Raw total energy
-36.9273
eV

Electronic Structure

Indirect band gap
0.1047
eV
Direct band gap
0.1048
eV
DOS at Fermi level
5.2402
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB4C8_1733_spg38

Decomposition

KFe2I9 KI

Computed at

2025-06-16 05:30:38

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: agm097444495).

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 agm097444495
data_agm097444495
_cell_length_a     4.59351
_cell_length_b     11.91917
_cell_length_c     12.48205
_cell_angle_alpha  65.17168
_cell_angle_beta   89.97887
_cell_angle_gamma  89.99430
_cell_volume       620.23529
_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 0.96158 0.20361 0.85019 1.00000
  K2 K 0.96105 0.44583 0.09155 1.00000
  K3 K 0.96126 0.54650 0.48452 1.00000
  K4 K 0.96049 0.12421 0.48979 1.00000
  Fe1 Fe 0.46363 0.79958 0.03346 1.00000
  I1 I 0.46230 0.00188 0.05850 1.00000
  I2 I 0.46224 0.59650 0.23205 1.00000
  I3 I 0.46078 0.66681 0.64568 1.00000
  I4 I 0.46085 0.28183 0.60362 1.00000
  I5 I 0.46058 0.90808 0.44894 1.00000
  I6 I 0.46075 0.21501 0.25960 1.00000
  I7 I 0.46117 0.41833 0.88387 1.00000
  I8 I 0.96333 0.79183 0.91823 1.00000
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