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K3Fe2Cl7

Alexandria ALEX

Alex-ID: agm005629862 · Space group: I4/mmm (#139)

Basic Information

Formula
K3Fe2Cl7
Alex-ID
agm005629862
Elements
3
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
311.09
ų
Cell a
4.9430
Å
Cell b
4.9430
Å
Cell c
13.2033
Å
α angle
100.79
°
β angle
100.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Fe2Cl7
K
3.00 · 25.0%
Fe
2.00 · 16.7%
Cl
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0634
eV/atom
Formation energy
-1.6512
eV/atom
Corrected total energy
-48.8233
eV
Raw total energy
-48.8233
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
8.6696
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

A2B3C7_1_spg139

Decomposition

K3(FeCl4)2 Fe KCl

Computed at

2023-06-13 04:57:23.740281

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: agm005629862).

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 agm005629862
data_agm005629862
_cell_length_a     4.94297
_cell_length_b     4.94297
_cell_length_c     13.20326
_cell_angle_alpha  100.78870
_cell_angle_beta   100.78870
_cell_angle_gamma  90.00000
_cell_volume       311.08589
_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 0.31860 0.31860 0.63721 1.00000
  K2 K 0.68140 0.68140 0.36279 1.00000
  K3 K 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.09826 0.09826 0.19652 1.00000
  Fe2 Fe 0.90174 0.90174 0.80348 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  Cl2 Cl 0.90416 0.40416 0.80832 1.00000
  Cl3 Cl 0.40416 0.90416 0.80832 1.00000
  Cl4 Cl 0.09584 0.59584 0.19168 1.00000
  Cl5 Cl 0.59584 0.09584 0.19168 1.00000
  Cl6 Cl 0.19461 0.19461 0.38922 1.00000
  Cl7 Cl 0.80539 0.80539 0.61078 1.00000
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