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KFeSbF6

Alexandria ALEX

Alex-ID: agm005097482 · Space group: P1 (#1)

Basic Information

Formula
KFeSbF6
Alex-ID
agm005097482
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
154.63
ų
Cell a
5.9687
Å
Cell b
5.8898
Å
Cell c
5.1411
Å
α angle
89.98
°
β angle
89.77
°
γ angle
58.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KFeSbF6
K
1.00 · 11.1%
Fe
1.00 · 11.1%
Sb
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0581
eV/atom
Formation energy
-2.7853
eV/atom
Corrected total energy
-47.2785
eV
Raw total energy
-44.5455
eV

Electronic Structure

Indirect band gap
3.8531
eV
Direct band gap
3.8929
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

KSbF4 FeF2

Computed at

2022-12-15 07:37:29.120560

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: agm005097482).

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 agm005097482
data_agm005097482
_cell_length_a     5.96867
_cell_length_b     5.88984
_cell_length_c     5.14108
_cell_angle_alpha  89.97554
_cell_angle_beta   89.76656
_cell_angle_gamma  58.82369
_cell_volume       154.62907
_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 0.99604 0.00489 0.04584 1.00000
  Fe1 Fe 0.66427 0.66720 0.48946 1.00000
  Sb1 Sb 0.32952 0.33580 0.55250 1.00000
  F1 F 0.04217 0.39245 0.28864 1.00000
  F2 F 0.32692 0.96582 0.67393 1.00000
  F3 F 0.70933 0.35537 0.68562 1.00000
  F4 F 0.95625 0.69395 0.68897 1.00000
  F5 F 0.39327 0.56911 0.28520 1.00000
  F6 F 0.58199 0.01546 0.28976 1.00000
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