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KFeCl5

Alexandria ALEX

Alex-ID: agm005755900 · Space group: C2/c (#15)

Basic Information

Formula
KFeCl5
Alex-ID
agm005755900
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
416.92
ų
Cell a
7.6660
Å
Cell b
7.6660
Å
Cell c
7.8919
Å
α angle
73.36
°
β angle
73.36
°
γ angle
74.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KFeCl5
K
2.00 · 14.3%
Fe
2.00 · 14.3%
Cl
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0711
eV/atom
Formation energy
-1.3988
eV/atom
Corrected total energy
-51.2516
eV
Raw total energy
-51.2516
eV

Electronic Structure

Indirect band gap
0.4661
eV
Direct band gap
0.4721
eV
DOS at Fermi level
-0.4343
Total magnetisation
7.8435
μB

Additional Information

Prototype ID

ABC5_860_spg15

Decomposition

FeCl6 KCl7 KFeCl4

Computed at

2023-07-13 23:00:58.993925

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: agm005755900).

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 agm005755900
data_agm005755900
_cell_length_a     7.66600
_cell_length_b     7.66600
_cell_length_c     7.89195
_cell_angle_alpha  73.36041
_cell_angle_beta   73.36043
_cell_angle_gamma  74.44675
_cell_volume       416.91703
_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 0.00000 1.00000
  K2 K 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.71259 0.78741 0.75000 1.00000
  Fe2 Fe 0.28741 0.21259 0.25000 1.00000
  Cl1 Cl 0.72533 0.81649 0.46022 1.00000
  Cl2 Cl 0.78214 0.07137 0.67860 1.00000
  Cl3 Cl 0.31649 0.22533 0.96022 1.00000
  Cl4 Cl 0.95071 0.54929 0.75000 1.00000
  Cl5 Cl 0.42863 0.71787 0.82140 1.00000
  Cl6 Cl 0.57137 0.28213 0.17860 1.00000
  Cl7 Cl 0.04929 0.45071 0.25000 1.00000
  Cl8 Cl 0.68351 0.77467 0.03978 1.00000
  Cl9 Cl 0.21787 0.92863 0.32140 1.00000
  Cl10 Cl 0.27467 0.18351 0.53978 1.00000
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