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K6Fe3(ICl2)4

Alexandria ALEX

Alex-ID: agm008706142 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
K6Fe3(ICl2)4
Alex-ID
agm008706142
Elements
4
Sites
21
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
732.71
ų
Cell a
17.8873
Å
Cell b
17.8873
Å
Cell c
4.3135
Å
α angle
90.00
°
β angle
90.00
°
γ angle
147.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6Fe3(ICl2)4
K
6.00 · 28.6%
Fe
3.00 · 14.3%
I
4.00 · 19.0%
Cl
8.00 · 38.1%

Energy & Stability

Energy above hull
0.0955
eV/atom
Formation energy
-1.4129
eV/atom
Corrected total energy
-77.9032
eV
Raw total energy
-77.9032
eV

Electronic Structure

Indirect band gap
0.1415
eV
Direct band gap
0.2088
eV
DOS at Fermi level
3.3653
Total magnetisation
12.0001
μB

Additional Information

Prototype ID

A3B4C6D8_0_spg38

Decomposition

K3(FeCl4)2 FeI2 KCl Fe

Computed at

2024-05-11 02:26:37.327402

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: agm008706142).

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 agm008706142
data_agm008706142
_cell_length_a     17.88731
_cell_length_b     17.88731
_cell_length_c     4.31349
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  147.93386
_cell_volume       732.70554
_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 0.33512 0.15475 0.50000 1.00000
  K2 K 0.66381 0.83236 0.50000 1.00000
  K3 K 0.99412 0.47722 0.50000 1.00000
  K4 K 0.15475 0.33512 0.50000 1.00000
  K5 K 0.47722 0.99412 0.50000 1.00000
  K6 K 0.83236 0.66381 0.50000 1.00000
  Fe1 Fe 0.00591 0.00591 0.00000 1.00000
  Fe2 Fe 0.32846 0.66480 0.00000 1.00000
  Fe3 Fe 0.66480 0.32846 0.00000 1.00000
  I1 I 0.27702 0.27702 0.00000 1.00000
  I2 I 0.60169 0.94012 0.00000 1.00000
  I3 I 0.94012 0.60169 0.00000 1.00000
  I4 I 0.72947 0.72947 0.00000 1.00000
  Cl1 Cl 0.08847 0.42332 0.00000 1.00000
  Cl2 Cl 0.42332 0.08847 0.00000 1.00000
  Cl3 Cl 0.59668 0.39651 0.00000 1.00000
  Cl4 Cl 0.93345 0.07140 0.00000 1.00000
  Cl5 Cl 0.25623 0.72910 0.00000 1.00000
  Cl6 Cl 0.39651 0.59668 0.00000 1.00000
  Cl7 Cl 0.72910 0.25623 0.00000 1.00000
  Cl8 Cl 0.07140 0.93345 0.00000 1.00000
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