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K4SbF8

Alexandria ALEX

Alex-ID: agm097658958 · Space group: P1 (#1)

Basic Information

Formula
K4SbF8
Alex-ID
agm097658958
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
274.92
ų
Cell a
6.2363
Å
Cell b
7.2880
Å
Cell c
6.9617
Å
α angle
113.89
°
β angle
76.82
°
γ angle
106.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4SbF8
K
4.00 · 30.8%
Sb
1.00 · 7.7%
F
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0873
eV/atom
Formation energy
-2.8577
eV/atom
Corrected total energy
-57.0459
eV
Raw total energy
-57.0459
eV

Electronic Structure

Indirect band gap
0.1083
eV
Direct band gap
0.4472
eV
DOS at Fermi level
2.1475
Total magnetisation
1.0144
μB

Additional Information

Prototype ID

AB4C8_133_spg2

Decomposition

KSbF6 K2SbF5 KF

Computed at

2025-06-15 10:31:12

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: agm097658958).

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 agm097658958
data_agm097658958
_cell_length_a     6.23628
_cell_length_b     7.28796
_cell_length_c     6.96167
_cell_angle_alpha  113.88717
_cell_angle_beta   76.81758
_cell_angle_gamma  106.63415
_cell_volume       274.91746
_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 0.82034 0.99648 0.32521 1.00000
  K2 K 0.26042 0.51521 0.35570 1.00000
  K3 K 0.86435 0.50508 0.95444 1.00000
  K4 K 0.16361 0.04466 0.64250 1.00000
  Sb1 Sb 0.48073 0.97190 0.96648 1.00000
  F1 F 0.43910 0.10793 0.28651 1.00000
  F2 F 0.14072 0.86845 0.95484 1.00000
  F3 F 0.99448 0.71540 0.33415 1.00000
  F4 F 0.43385 0.24108 0.97090 1.00000
  F5 F 0.54456 0.72775 0.01426 1.00000
  F6 F 0.02962 0.31552 0.58473 1.00000
  F7 F 0.81595 0.11871 0.97621 1.00000
  F8 F 0.51227 0.87183 0.63406 1.00000
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