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K4GeSb2F14

Alexandria ALEX

Alex-ID: agm020051463 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
K4GeSb2F14
Alex-ID
agm020051463
Elements
4
Sites
21
Space group
P-1 (#2)
Crystal system
triclinic
Volume
356.69
ų
Cell a
6.7812
Å
Cell b
7.4200
Å
Cell c
7.7498
Å
α angle
92.09
°
β angle
91.58
°
γ angle
113.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4GeSb2F14
K
4.00 · 19.0%
Ge
1.00 · 4.8%
Sb
2.00 · 9.5%
F
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
-2.9595
eV/atom
Corrected total energy
-99.3080
eV
Raw total energy
-99.3080
eV

Electronic Structure

Indirect band gap
4.5617
eV
Direct band gap
4.5627
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D14_14_spg2

Decomposition

K2GeF6 KSbF4

Computed at

2025-01-07 12:50:21

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: agm020051463).

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 agm020051463
data_agm020051463
_cell_length_a     6.78122
_cell_length_b     7.41998
_cell_length_c     7.74982
_cell_angle_alpha  92.09414
_cell_angle_beta   91.57775
_cell_angle_gamma  113.60968
_cell_volume       356.68605
_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 0.27278 0.53824 0.14126 1.00000
  K2 K 0.85430 0.73841 0.40092 1.00000
  K3 K 0.72722 0.46176 0.85874 1.00000
  K4 K 0.14570 0.26159 0.59908 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.39013 0.81360 0.68336 1.00000
  Sb2 Sb 0.60987 0.18640 0.31664 1.00000
  F1 F 0.92124 0.37028 0.33225 1.00000
  F2 F 0.25232 0.08883 0.88353 1.00000
  F3 F 0.42523 0.65875 0.48044 1.00000
  F4 F 0.74768 0.91117 0.11647 1.00000
  F5 F 0.95718 0.22212 0.94136 1.00000
  F6 F 0.27435 0.94762 0.49147 1.00000
  F7 F 0.04282 0.77788 0.05864 1.00000
  F8 F 0.85277 0.87074 0.80043 1.00000
  F9 F 0.07876 0.62972 0.66775 1.00000
  F10 F 0.14723 0.12926 0.19957 1.00000
  F11 F 0.40011 0.57345 0.81603 1.00000
  F12 F 0.59989 0.42655 0.18397 1.00000
  F13 F 0.72565 0.05238 0.50853 1.00000
  F14 F 0.57477 0.34125 0.51956 1.00000
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