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K4ZnF8

Alexandria ALEX

Alex-ID: agm097444701 · Space group: P1 (#1)

Basic Information

Formula
K4ZnF8
Alex-ID
agm097444701
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
263.44
ų
Cell a
5.8862
Å
Cell b
7.7594
Å
Cell c
7.3154
Å
α angle
58.12
°
β angle
73.16
°
γ angle
92.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4ZnF8
K
4.00 · 30.8%
Zn
1.00 · 7.7%
F
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0473
eV/atom
Formation energy
-2.5269
eV/atom
Corrected total energy
-49.9016
eV
Raw total energy
-49.9016
eV

Electronic Structure

Indirect band gap
0.1055
eV
Direct band gap
0.1145
eV
DOS at Fermi level
4.4092
Total magnetisation
2.0244
μB

Additional Information

Prototype ID

AB4C8_625_spg22

Decomposition

K3ZnF6 KF3 KF

Computed at

2025-06-21 15:20:01

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: agm097444701).

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 agm097444701
data_agm097444701
_cell_length_a     5.88621
_cell_length_b     7.75935
_cell_length_c     7.31543
_cell_angle_alpha  58.11545
_cell_angle_beta   73.15665
_cell_angle_gamma  92.51398
_cell_volume       263.44293
_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 0.03030 0.25404 0.76332 1.00000
  K2 K 0.36851 0.34408 0.14576 1.00000
  K3 K 0.79836 0.62657 0.31540 1.00000
  K4 K 0.70195 0.93290 0.54043 1.00000
  Zn1 Zn 0.41322 0.91916 0.06159 1.00000
  F1 F 0.12153 0.98991 0.17929 1.00000
  F2 F 0.28165 0.61375 0.28106 1.00000
  F3 F 0.42868 0.54342 0.70077 1.00000
  F4 F 0.36161 0.03503 0.77181 1.00000
  F5 F 0.59282 0.04605 0.16602 1.00000
  F6 F 0.93335 0.29189 0.40216 1.00000
  F7 F 0.75218 0.53601 0.74009 1.00000
  F8 F 0.71585 0.86719 0.93230 1.00000
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