Navigation

HEAS Data Platform · Materials Science Database

KZn5F11

Alexandria ALEX

Alex-ID: agm005581815 · Space group: C2/m (#12)

Basic Information

Formula
KZn5F11
Alex-ID
agm005581815
Elements
3
Sites
17
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
260.20
ų
Cell a
7.1686
Å
Cell b
6.5157
Å
Cell c
6.5157
Å
α angle
113.53
°
β angle
101.42
°
γ angle
101.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KZn5F11
K
1.00 · 5.9%
Zn
5.00 · 29.4%
F
11.00 · 64.7%

Energy & Stability

Energy above hull
0.0835
eV/atom
Formation energy
-2.5952
eV/atom
Corrected total energy
-67.2372
eV
Raw total energy
-67.2372
eV

Electronic Structure

Indirect band gap
3.5141
eV
Direct band gap
3.7642
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C11_16_spg12

Decomposition

KZnF3 ZnF2

Computed at

2023-06-08 20:29:44.240983

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: agm005581815).

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 agm005581815
data_agm005581815
_cell_length_a     7.16864
_cell_length_b     6.51570
_cell_length_c     6.51570
_cell_angle_alpha  113.52755
_cell_angle_beta   101.41784
_cell_angle_gamma  101.41784
_cell_volume       260.20260
_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 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.64526 0.06483 0.36665 1.00000
  Zn2 Zn 0.35474 0.93517 0.63335 1.00000
  Zn3 Zn 0.35474 0.63335 0.93517 1.00000
  Zn4 Zn 0.64526 0.36665 0.06483 1.00000
  Zn5 Zn 0.00000 0.50000 0.50000 1.00000
  F1 F 0.32399 0.59539 0.59539 1.00000
  F2 F 0.67601 0.40461 0.40461 1.00000
  F3 F 0.64056 0.12459 0.70131 1.00000
  F4 F 0.35944 0.87541 0.29869 1.00000
  F5 F 0.35944 0.29869 0.87541 1.00000
  F6 F 0.64056 0.70131 0.12459 1.00000
  F7 F 0.50000 0.00000 0.00000 1.00000
  F8 F 0.06830 0.84743 0.59126 1.00000
  F9 F 0.93170 0.15257 0.40874 1.00000
  F10 F 0.93170 0.40874 0.15257 1.00000
  F11 F 0.06830 0.59126 0.84743 1.00000
Get direct link