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KNaFeF5

Alexandria ALEX

Alex-ID: agm088729554 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
KNaFeF5
Alex-ID
agm088729554
Elements
4
Sites
32
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
496.93
ų
Cell a
6.9732
Å
Cell b
7.5348
Å
Cell c
9.4578
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNaFeF5
K
4.00 · 12.5%
Na
4.00 · 12.5%
Fe
4.00 · 12.5%
F
20.00 · 62.5%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
-2.9605
eV/atom
Corrected total energy
-166.6831
eV
Raw total energy
-155.7511
eV

Electronic Structure

Indirect band gap
3.5729
eV
Direct band gap
3.5828
eV
DOS at Fermi level
0.0000
Total magnetisation
19.9999
μB

Additional Information

Prototype ID

ABCD5_14_spg62

Decomposition

K2NaFeF6 KFeF4 Na3FeF6

Computed at

2025-03-15 04:09:13

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: agm088729554).

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 agm088729554
data_agm088729554
_cell_length_a     6.97316
_cell_length_b     7.53483
_cell_length_c     9.45785
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       496.93000
_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 0.96540 0.75000 0.12994 1.00000
  K2 K 0.03460 0.25000 0.87006 1.00000
  K3 K 0.53460 0.25000 0.62994 1.00000
  K4 K 0.46540 0.75000 0.37006 1.00000
  Na1 Na 0.23840 0.75000 0.79384 1.00000
  Na2 Na 0.76160 0.25000 0.20616 1.00000
  Na3 Na 0.26160 0.25000 0.29384 1.00000
  Na4 Na 0.73840 0.75000 0.70616 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
  Fe3 Fe 0.50000 0.50000 0.00000 1.00000
  Fe4 Fe 0.00000 0.50000 0.50000 1.00000
  F1 F 0.98526 0.06038 0.30039 1.00000
  F2 F 0.01474 0.93962 0.69961 1.00000
  F3 F 0.51474 0.93962 0.80039 1.00000
  F4 F 0.48526 0.06038 0.19961 1.00000
  F5 F 0.48526 0.43962 0.19961 1.00000
  F6 F 0.51474 0.56038 0.80039 1.00000
  F7 F 0.01474 0.56038 0.69961 1.00000
  F8 F 0.98526 0.43962 0.30039 1.00000
  F9 F 0.22895 0.55170 0.99203 1.00000
  F10 F 0.77105 0.44830 0.00797 1.00000
  F11 F 0.27105 0.44830 0.49203 1.00000
  F12 F 0.72895 0.55170 0.50797 1.00000
  F13 F 0.72895 0.94830 0.50797 1.00000
  F14 F 0.27105 0.05170 0.49203 1.00000
  F15 F 0.77105 0.05170 0.00797 1.00000
  F16 F 0.22895 0.94830 0.99203 1.00000
  F17 F 0.06338 0.75000 0.43924 1.00000
  F18 F 0.93662 0.25000 0.56076 1.00000
  F19 F 0.43662 0.25000 0.93924 1.00000
  F20 F 0.56338 0.75000 0.06076 1.00000
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