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K3FeI6

Alexandria ALEX

Alex-ID: agm005995024 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K3FeI6
Alex-ID
agm005995024
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
986.69
ų
Cell a
7.6413
Å
Cell b
11.5212
Å
Cell c
11.5212
Å
α angle
103.40
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3FeI6
K
6.00 · 30.0%
Fe
2.00 · 10.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0431
eV/atom
Formation energy
-0.9149
eV/atom
Corrected total energy
-60.4386
eV
Raw total energy
-60.4386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0648
eV
DOS at Fermi level
13.3516
Total magnetisation
9.1147
μB

Additional Information

Prototype ID

AB3C6_355_spg36

Decomposition

KFeI4 KI

Computed at

2023-09-15 23:57:29

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: agm005995024).

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 agm005995024
data_agm005995024
_cell_length_a     7.64128
_cell_length_b     11.52120
_cell_length_c     11.52120
_cell_angle_alpha  103.39594
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       986.69092
_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 0.46800 0.92100 0.71080 1.00000
  K2 K 0.96800 0.71080 0.92100 1.00000
  K3 K 0.42932 0.39873 0.60127 1.00000
  K4 K 0.92932 0.60127 0.39873 1.00000
  K5 K 0.96800 0.07900 0.28920 1.00000
  K6 K 0.46800 0.28920 0.07900 1.00000
  Fe1 Fe 0.04065 0.19601 0.80399 1.00000
  Fe2 Fe 0.54065 0.80399 0.19601 1.00000
  I1 I 0.19897 0.67364 0.65767 1.00000
  I2 I 0.69897 0.65767 0.67364 1.00000
  I3 I 0.17111 0.40607 0.88859 1.00000
  I4 I 0.67111 0.88859 0.40607 1.00000
  I5 I 0.13773 0.05804 0.94196 1.00000
  I6 I 0.70150 0.20750 0.79250 1.00000
  I7 I 0.20150 0.79250 0.20750 1.00000
  I8 I 0.63773 0.94196 0.05804 1.00000
  I9 I 0.17111 0.11141 0.59393 1.00000
  I10 I 0.67111 0.59393 0.11141 1.00000
  I11 I 0.19897 0.34233 0.32636 1.00000
  I12 I 0.69897 0.32636 0.34233 1.00000
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