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K3Sb4F24

Alexandria ALEX

Alex-ID: agm079140841 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
K3Sb4F24
Alex-ID
agm079140841
Elements
3
Sites
31
Space group
R-3 (#148)
Crystal system
trigonal
Volume
567.31
ų
Cell a
9.0218
Å
Cell b
9.0218
Å
Cell c
9.0218
Å
α angle
109.37
°
β angle
109.37
°
γ angle
109.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Sb4F24
K
3.00 · 9.7%
Sb
4.00 · 12.9%
F
24.00 · 77.4%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-2.7691
eV/atom
Corrected total energy
-139.7307
eV
Raw total energy
-139.7307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
41.7744
Total magnetisation
1.7314
μB

Additional Information

Prototype ID

A3B4C24_2_spg148

Decomposition

Sb2F13 SbF5 KSbF6

Computed at

2025-01-09 08:40:12

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: agm079140841).

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 agm079140841
data_agm079140841
_cell_length_a     9.02180
_cell_length_b     9.02180
_cell_length_c     9.02180
_cell_angle_alpha  109.37339
_cell_angle_beta   109.37339
_cell_angle_gamma  109.37339
_cell_volume       567.31091
_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 0.50000 0.00000 0.50000 1.00000
  K2 K 0.00000 0.50000 0.50000 1.00000
  K3 K 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.00000 0.50000 0.00000 1.00000
  Sb2 Sb 0.50000 0.00000 0.00000 1.00000
  Sb3 Sb 0.00000 0.00000 0.50000 1.00000
  Sb4 Sb 0.50000 0.50000 0.50000 1.00000
  F1 F 0.42949 0.45122 0.25608 1.00000
  F2 F 0.57051 0.54878 0.74392 1.00000
  F3 F 0.45122 0.25608 0.42949 1.00000
  F4 F 0.54878 0.74392 0.57051 1.00000
  F5 F 0.25608 0.42949 0.45122 1.00000
  F6 F 0.74392 0.57051 0.54878 1.00000
  F7 F 0.80702 0.32483 0.75586 1.00000
  F8 F 0.19298 0.67517 0.24414 1.00000
  F9 F 0.32483 0.75586 0.80702 1.00000
  F10 F 0.67517 0.24414 0.19298 1.00000
  F11 F 0.75586 0.80702 0.32483 1.00000
  F12 F 0.24414 0.19298 0.67517 1.00000
  F13 F 0.17132 0.46985 0.92862 1.00000
  F14 F 0.82868 0.53015 0.07138 1.00000
  F15 F 0.46985 0.92862 0.17132 1.00000
  F16 F 0.53015 0.07138 0.82868 1.00000
  F17 F 0.92862 0.17132 0.46985 1.00000
  F18 F 0.07138 0.82868 0.53015 1.00000
  F19 F 0.68602 0.93653 0.02566 1.00000
  F20 F 0.31398 0.06347 0.97434 1.00000
  F21 F 0.93653 0.02566 0.68602 1.00000
  F22 F 0.06347 0.97434 0.31398 1.00000
  F23 F 0.02566 0.68602 0.93653 1.00000
  F24 F 0.97434 0.31398 0.06347 1.00000
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