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K3WF6

Alexandria ALEX

Alex-ID: agm006014745 · Space group: R-3 (#148)

Basic Information

Formula
K3WF6
Alex-ID
agm006014745
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
403.83
ų
Cell a
7.3969
Å
Cell b
7.3969
Å
Cell c
7.3969
Å
α angle
92.15
°
β angle
92.15
°
γ angle
92.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3WF6
K
6.00 · 30.0%
W
2.00 · 10.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0514
eV/atom
Formation energy
-2.8780
eV/atom
Corrected total energy
-107.1264
eV
Raw total energy
-98.4244
eV

Electronic Structure

Indirect band gap
2.8184
eV
Direct band gap
2.8184
eV
DOS at Fermi level
0.0000
Total magnetisation
-1.9989
μB

Additional Information

Prototype ID

AB3C6_17_spg148

Decomposition

K3WF7 W KF

Computed at

2023-10-11 14:28:40

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: agm006014745).

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 agm006014745
data_agm006014745
_cell_length_a     7.39686
_cell_length_b     7.39686
_cell_length_c     7.39686
_cell_angle_alpha  92.15272
_cell_angle_beta   92.15272
_cell_angle_gamma  92.15273
_cell_volume       403.82868
_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 0.43818 0.93769 0.74594 1.00000
  K2 K 0.93769 0.74594 0.43818 1.00000
  K3 K 0.25406 0.56182 0.06231 1.00000
  K4 K 0.74594 0.43818 0.93769 1.00000
  K5 K 0.06231 0.25406 0.56182 1.00000
  K6 K 0.56182 0.06231 0.25406 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  W2 W 0.50000 0.50000 0.50000 1.00000
  F1 F 0.27326 0.93690 0.06495 1.00000
  F2 F 0.06310 0.93505 0.72674 1.00000
  F3 F 0.57380 0.77362 0.45070 1.00000
  F4 F 0.93505 0.72674 0.06310 1.00000
  F5 F 0.45070 0.57380 0.77362 1.00000
  F6 F 0.22638 0.54930 0.42620 1.00000
  F7 F 0.77362 0.45070 0.57380 1.00000
  F8 F 0.54930 0.42620 0.22638 1.00000
  F9 F 0.06495 0.27326 0.93690 1.00000
  F10 F 0.42620 0.22638 0.54930 1.00000
  F11 F 0.93690 0.06495 0.27326 1.00000
  F12 F 0.72674 0.06310 0.93505 1.00000
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