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KH8WN2(OF)3

Alexandria ALEX

Alex-ID: agm005239036 · Space group: Fmm2 (#42)

Basic Information

Formula
KH8WN2(OF)3
Alex-ID
agm005239036
Elements
6
Sites
18
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
192.77
ų
Cell a
6.5378
Å
Cell b
6.4507
Å
Cell c
6.4661
Å
α angle
60.81
°
β angle
59.48
°
γ angle
59.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KH8WN2(OF)3
K
1.00 · 5.6%
H
8.00 · 44.4%
W
1.00 · 5.6%
N
2.00 · 11.1%
O
3.00 · 16.7%
F
3.00 · 16.7%

Energy & Stability

Energy above hull
0.0702
eV/atom
Formation energy
-1.5358
eV/atom
Corrected total energy
-102.6588
eV
Raw total energy
-96.2009
eV

Electronic Structure

Indirect band gap
3.6786
eV
Direct band gap
3.7616
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D3E3F8_2_spg42

Decomposition

K2WF6 K(WO3)6 KNF H4NF H2O K3W(OF)3

Computed at

2023-05-07 14:12:29.706647

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: agm005239036).

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 agm005239036
data_agm005239036
_cell_length_a     6.53776
_cell_length_b     6.45072
_cell_length_c     6.46610
_cell_angle_alpha  60.81442
_cell_angle_beta   59.47654
_cell_angle_gamma  59.70904
_cell_volume       192.76531
_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 0.51876 0.51876 0.48124 1.00000
  H1 H 0.18066 0.40185 0.14518 1.00000
  H2 H 0.08917 0.23495 0.45554 1.00000
  H3 H 0.40185 0.18066 0.27231 1.00000
  H4 H 0.23495 0.08917 0.22034 1.00000
  H5 H 0.77966 0.54446 0.76505 1.00000
  H6 H 0.72769 0.85482 0.59815 1.00000
  H7 H 0.54446 0.77966 0.91083 1.00000
  H8 H 0.85482 0.72769 0.81934 1.00000
  W1 W 0.01137 0.01137 0.98863 1.00000
  N1 N 0.22654 0.22654 0.27346 1.00000
  N2 N 0.72654 0.72654 0.77346 1.00000
  O1 O 0.25144 0.85371 0.14629 1.00000
  O2 O 0.81593 0.81593 0.18407 1.00000
  O3 O 0.85371 0.25144 0.74856 1.00000
  F1 F 0.24006 0.79924 0.75994 1.00000
  F2 F 0.24314 0.24314 0.75686 1.00000
  F3 F 0.79924 0.24006 0.20076 1.00000
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