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KSbF5

Alexandria ALEX

Alex-ID: agm005754283 · Space group: Cm (#8)

Basic Information

Formula
KSbF5
Alex-ID
agm005754283
Elements
3
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
297.86
ų
Cell a
6.0243
Å
Cell b
5.9995
Å
Cell c
9.2844
Å
α angle
102.30
°
β angle
105.23
°
γ angle
105.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSbF5
K
2.00 · 14.3%
Sb
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0285
eV/atom
Formation energy
-2.8890
eV/atom
Corrected total energy
-65.1009
eV
Raw total energy
-65.1009
eV

Electronic Structure

Indirect band gap
3.1382
eV
Direct band gap
3.3110
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_1014_spg8

Decomposition

KSbF6 KSbF4

Computed at

2023-07-17 15:32:21.765709

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: agm005754283).

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 agm005754283
data_agm005754283
_cell_length_a     6.02432
_cell_length_b     5.99953
_cell_length_c     9.28442
_cell_angle_alpha  102.29869
_cell_angle_beta   105.23259
_cell_angle_gamma  105.16364
_cell_volume       297.86155
_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 0.71247 0.48794 0.20126 1.00000
  K2 K 0.26952 0.51284 0.78020 1.00000
  Sb1 Sb 0.95569 0.98367 0.93767 1.00000
  Sb2 Sb 0.48616 0.00894 0.49556 1.00000
  F1 F 0.96899 0.17098 0.14137 1.00000
  F2 F 0.19086 0.77103 0.34641 1.00000
  F3 F 0.31494 0.23087 0.53567 1.00000
  F4 F 0.56918 0.14218 0.33956 1.00000
  F5 F 0.71805 0.70034 0.97526 1.00000
  F6 F 0.27564 0.26060 0.97737 1.00000
  F7 F 0.41118 0.88323 0.65879 1.00000
  F8 F 0.66190 0.78882 0.46139 1.00000
  F9 F 0.78110 0.24591 0.65251 1.00000
  F10 F 0.18431 0.81266 0.99698 1.00000
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