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K2FePdF6

Alexandria ALEX

Alex-ID: agm004928124 · Space group: I4/mmm (#139)

Basic Information

Formula
K2FePdF6
Alex-ID
agm004928124
Elements
4
Sites
20
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
322.81
ų
Cell a
6.1954
Å
Cell b
6.1809
Å
Cell c
8.4299
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2FePdF6
K
4.00 · 20.0%
Fe
2.00 · 10.0%
Pd
2.00 · 10.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1452
eV/atom
Formation energy
-2.4769
eV/atom
Corrected total energy
-98.3037
eV
Raw total energy
-92.8377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0518
eV
DOS at Fermi level
7.3215
Total magnetisation
12.0024
μB

Additional Information

Prototype ID

ABC2D6_260_spg225

Decomposition

K2FeF5 KFeF4 K2PdF5 Pd

Computed at

2022-07-23 00:47:40.265034

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: agm004928124).

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 agm004928124
data_agm004928124
_cell_length_a     6.19545
_cell_length_b     6.18092
_cell_length_c     8.42986
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       322.80947
_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 0.50000 0.74997 0.25035 1.00000
  K2 K 0.00000 0.25003 0.75035 1.00000
  K3 K 0.50000 0.74997 0.74965 1.00000
  K4 K 0.00000 0.25003 0.24965 1.00000
  Fe1 Fe 0.50000 0.25000 0.50000 1.00000
  Fe2 Fe 0.00000 0.75000 0.00000 1.00000
  Pd1 Pd 0.00000 0.74999 0.50000 1.00000
  Pd2 Pd 0.50000 0.25001 0.00000 1.00000
  F1 F 0.50000 0.25001 0.26532 1.00000
  F2 F 0.50000 0.25001 0.73468 1.00000
  F3 F 0.00000 0.74999 0.23468 1.00000
  F4 F 0.00000 0.74999 0.76532 1.00000
  F5 F 0.27610 0.02547 0.50000 1.00000
  F6 F 0.72390 0.02547 0.50000 1.00000
  F7 F 0.27609 0.47447 0.50000 1.00000
  F8 F 0.72391 0.47447 0.50000 1.00000
  F9 F 0.77609 0.52553 0.00000 1.00000
  F10 F 0.22391 0.52553 0.00000 1.00000
  F11 F 0.22390 0.97453 0.00000 1.00000
  F12 F 0.77610 0.97453 0.00000 1.00000
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