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K3NaFeCl6

Alexandria ALEX

Alex-ID: agm005229232 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
K3NaFeCl6
Alex-ID
agm005229232
Elements
4
Sites
22
Space group
R-3c (#167)
Crystal system
trigonal
Volume
595.73
ų
Cell a
8.4229
Å
Cell b
8.4229
Å
Cell c
8.4229
Å
α angle
92.55
°
β angle
92.55
°
γ angle
92.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3NaFeCl6
K
6.00 · 27.3%
Na
2.00 · 9.1%
Fe
2.00 · 9.1%
Cl
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0208
eV/atom
Formation energy
-1.9109
eV/atom
Corrected total energy
-83.2620
eV
Raw total energy
-83.2620
eV

Electronic Structure

Indirect band gap
0.0349
eV
Direct band gap
0.0349
eV
DOS at Fermi level
15.3652
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC3D6_0_spg2

Decomposition

K3(FeCl4)2 NaCl KCl Fe

Computed at

2023-05-09 02:07:38.774345

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: agm005229232).

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 agm005229232
data_agm005229232
_cell_length_a     8.42288
_cell_length_b     8.42288
_cell_length_c     8.42288
_cell_angle_alpha  92.55100
_cell_angle_beta   92.55100
_cell_angle_gamma  92.55100
_cell_volume       595.72843
_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 0.75000 0.37376 0.12624 1.00000
  K2 K 0.37376 0.12624 0.75000 1.00000
  K3 K 0.12624 0.75000 0.37376 1.00000
  K4 K 0.25000 0.62624 0.87376 1.00000
  K5 K 0.62624 0.87376 0.25000 1.00000
  K6 K 0.87376 0.25000 0.62624 1.00000
  Na1 Na 0.25000 0.25000 0.25000 1.00000
  Na2 Na 0.75000 0.75000 0.75000 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.21523 0.42034 0.54423 1.00000
  Cl2 Cl 0.42034 0.54423 0.21523 1.00000
  Cl3 Cl 0.54423 0.21523 0.42034 1.00000
  Cl4 Cl 0.95577 0.07966 0.28477 1.00000
  Cl5 Cl 0.07966 0.28477 0.95577 1.00000
  Cl6 Cl 0.28477 0.95577 0.07966 1.00000
  Cl7 Cl 0.71523 0.04423 0.92034 1.00000
  Cl8 Cl 0.92034 0.71523 0.04423 1.00000
  Cl9 Cl 0.04423 0.92034 0.71523 1.00000
  Cl10 Cl 0.45577 0.78477 0.57966 1.00000
  Cl11 Cl 0.57966 0.45577 0.78477 1.00000
  Cl12 Cl 0.78477 0.57966 0.45577 1.00000
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