K3W2(O2F3)2

Alexandria ALEX

Alex-ID: agm005244467 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

K3W2(O2F3)2

Alex-ID

agm005244467

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

543.38

Å³

Cell a

8.2896

Cell b

8.2896

Cell c

8.6973

α angle

73.14

β angle

73.14

γ angle

91.53

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K3W2(O2F3)2

6.00 · 20.0%

4.00 · 13.3%

8.00 · 26.7%

12.00 · 40.0%

Energy & Stability

Energy above hull

0.0368

eV/atom

Formation energy

-2.6828

eV/atom

Corrected total energy

-195.6231

Raw total energy

-172.6008

Electronic Structure

Indirect band gap

1.3301

Direct band gap

1.3338

DOS at Fermi level

-0.0022

Total magnetisation

2.0000

μB

Additional Information

Prototype ID

A2B3C4D6_9_spg15

Decomposition

K(WO3)6 K3W(OF)3 K2WF7 K2WF6

Computed at

2023-05-15 03:56:05.693233

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: agm005244467).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005244467
data_agm005244467
_cell_length_a     8.28958
_cell_length_b     8.28958
_cell_length_c     8.69733
_cell_angle_alpha  73.14241
_cell_angle_beta   73.14241
_cell_angle_gamma  91.52919
_cell_volume       543.37687
_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 0.04739 0.25357 0.99811 1.00000
  K2 K 0.74643 0.95261 0.50189 1.00000
  K3 K 0.95261 0.74643 0.00189 1.00000
  K4 K 0.25357 0.04739 0.49811 1.00000
  K5 K 0.50000 0.50000 0.00000 1.00000
  K6 K 0.50000 0.50000 0.50000 1.00000
  W1 W 0.98006 0.56749 0.63560 1.00000
  W2 W 0.43251 0.01994 0.86440 1.00000
  W3 W 0.01994 0.43251 0.36440 1.00000
  W4 W 0.56749 0.98006 0.13560 1.00000
  O1 O 0.06208 0.65860 0.38675 1.00000
  O2 O 0.34140 0.93792 0.11325 1.00000
  O3 O 0.93792 0.34140 0.61325 1.00000
  O4 O 0.65860 0.06208 0.88675 1.00000
  O5 O 0.17373 0.54447 0.68281 1.00000
  O6 O 0.45553 0.82627 0.81719 1.00000
  O7 O 0.82627 0.45553 0.31719 1.00000
  O8 O 0.54447 0.17373 0.18281 1.00000
  F1 F 0.85007 0.49595 0.88601 1.00000
  F2 F 0.50405 0.14993 0.61399 1.00000
  F3 F 0.14993 0.50405 0.11399 1.00000
  F4 F 0.49595 0.85007 0.38601 1.00000
  F5 F 0.97657 0.80647 0.65647 1.00000
  F6 F 0.19353 0.02343 0.84353 1.00000
  F7 F 0.02343 0.19353 0.34353 1.00000
  F8 F 0.80647 0.97657 0.15647 1.00000
  F9 F 0.26137 0.38896 0.37339 1.00000
  F10 F 0.61104 0.73863 0.12661 1.00000
  F11 F 0.73863 0.61104 0.62661 1.00000
  F12 F 0.38896 0.26137 0.87339 1.00000

Get direct link