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K4SbF10

Alexandria ALEX

Alex-ID: agm005995976 · Space group: I4/m (#87)

Basic Information

Formula
K4SbF10
Alex-ID
agm005995976
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
264.44
ų
Cell a
5.8246
Å
Cell b
7.3405
Å
Cell c
7.3405
Å
α angle
80.94
°
β angle
66.63
°
γ angle
66.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4SbF10
K
4.00 · 26.7%
Sb
1.00 · 6.7%
F
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0931
eV/atom
Formation energy
-2.7009
eV/atom
Corrected total energy
-63.2496
eV
Raw total energy
-63.2496
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
11.9920
Total magnetisation
1.0715
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

KF3 KSbF6 KF

Computed at

2023-08-09 14:16:12.611346

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: agm005995976).

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 agm005995976
data_agm005995976
_cell_length_a     5.82461
_cell_length_b     7.34048
_cell_length_c     7.34048
_cell_angle_alpha  80.94360
_cell_angle_beta   66.62513
_cell_angle_gamma  66.62513
_cell_volume       264.44383
_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 0.39532 0.80889 0.40047 1.00000
  K2 K 0.79579 0.59953 0.80889 1.00000
  K3 K 0.20421 0.40047 0.19111 1.00000
  K4 K 0.60468 0.19111 0.59953 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  F1 F 0.25000 0.50000 0.50000 1.00000
  F2 F 0.71451 0.23900 0.92471 1.00000
  F3 F 0.04649 0.07529 0.23900 1.00000
  F4 F 0.36078 0.92471 0.76100 1.00000
  F5 F 0.87821 0.76100 0.07529 1.00000
  F6 F 0.28549 0.76100 0.07529 1.00000
  F7 F 0.75000 0.50000 0.50000 1.00000
  F8 F 0.12179 0.23900 0.92471 1.00000
  F9 F 0.63922 0.07529 0.23900 1.00000
  F10 F 0.95351 0.92471 0.76100 1.00000
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