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KZnCoF6

Alexandria ALEX

Alex-ID: agm005071932 · Space group: Imma (#74)

Basic Information

Formula
KZnCoF6
Alex-ID
agm005071932
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
263.03
ų
Cell a
7.1453
Å
Cell b
7.2253
Å
Cell c
7.1953
Å
α angle
120.14
°
β angle
119.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KZnCoF6
K
2.00 · 11.1%
Zn
2.00 · 11.1%
Co
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0739
eV/atom
Formation energy
-2.5181
eV/atom
Corrected total energy
-81.3811
eV
Raw total energy
-77.6331
eV

Electronic Structure

Indirect band gap
1.9576
eV
Direct band gap
1.9576
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.1245
μB

Additional Information

Prototype ID

ABCD6_3_spg74

Decomposition

KCoF4 ZnF2

Computed at

2022-08-07 02:20:32.047649

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: agm005071932).

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 agm005071932
data_agm005071932
_cell_length_a     7.14527
_cell_length_b     7.22533
_cell_length_c     7.19531
_cell_angle_alpha  120.13811
_cell_angle_beta   119.77024
_cell_angle_gamma  90.00000
_cell_volume       263.03084
_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 0.88004 0.63004 0.76009 1.00000
  K2 K 0.11996 0.36996 0.23991 1.00000
  Zn1 Zn 0.50000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.50000 0.00000 0.00000 1.00000
  F1 F 0.44349 0.69349 0.88697 1.00000
  F2 F 0.83769 0.08769 0.67538 1.00000
  F3 F 0.81144 0.08947 0.24795 1.00000
  F4 F 0.43651 0.65848 0.24795 1.00000
  F5 F 0.43651 0.08947 0.24795 1.00000
  F6 F 0.81144 0.65848 0.24795 1.00000
  F7 F 0.55651 0.30651 0.11303 1.00000
  F8 F 0.16231 0.91231 0.32462 1.00000
  F9 F 0.18856 0.91053 0.75205 1.00000
  F10 F 0.56349 0.34152 0.75205 1.00000
  F11 F 0.56349 0.91053 0.75205 1.00000
  F12 F 0.18856 0.34152 0.75205 1.00000
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