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K2ZnHF6

Alexandria ALEX

Alex-ID: agm004937571 · Space group: Pmmn (#59)

Basic Information

Formula
K2ZnHF6
Alex-ID
agm004937571
Elements
4
Sites
20
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
291.53
ų
Cell a
5.1015
Å
Cell b
6.1403
Å
Cell c
9.3067
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2ZnHF6
K
4.00 · 20.0%
Zn
2.00 · 10.0%
H
2.00 · 10.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0445
eV/atom
Formation energy
-2.4537
eV/atom
Corrected total energy
-79.5652
eV
Raw total energy
-79.5652
eV

Electronic Structure

Indirect band gap
0.2180
eV
Direct band gap
0.3278
eV
DOS at Fermi level
2.4341
Total magnetisation
2.0324
μB

Additional Information

Prototype ID

ABC2D6_1292_spg59

Decomposition

KF3 K2Zn2F7 K2H5F7 KHF2

Computed at

2022-07-23 15:51:04.623467

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: agm004937571).

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 agm004937571
data_agm004937571
_cell_length_a     5.10150
_cell_length_b     6.14031
_cell_length_c     9.30673
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       291.53143
_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 0.77732 0.28843 1.00000
  K2 K 0.00000 0.22268 0.78843 1.00000
  K3 K 0.50000 0.77732 0.71157 1.00000
  K4 K 0.00000 0.22268 0.21157 1.00000
  Zn1 Zn 0.50000 0.27406 0.50000 1.00000
  Zn2 Zn 0.00000 0.72594 0.00000 1.00000
  H1 H 0.00000 0.53249 0.50000 1.00000
  H2 H 0.50000 0.46751 0.00000 1.00000
  F1 F 0.50000 0.27786 0.29402 1.00000
  F2 F 0.50000 0.27786 0.70598 1.00000
  F3 F 0.00000 0.72214 0.20598 1.00000
  F4 F 0.00000 0.72214 0.79402 1.00000
  F5 F 0.22615 0.04279 0.50000 1.00000
  F6 F 0.77385 0.04279 0.50000 1.00000
  F7 F 0.22550 0.53268 0.50000 1.00000
  F8 F 0.77450 0.53268 0.50000 1.00000
  F9 F 0.72550 0.46732 0.00000 1.00000
  F10 F 0.27450 0.46732 0.00000 1.00000
  F11 F 0.27385 0.95721 0.00000 1.00000
  F12 F 0.72615 0.95721 0.00000 1.00000
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