K2H2WO3F4
Alexandria ALEXAlex-ID: agm006290641 · Space group: P2_12_12_1 (#19)
Basic Information
Formula
K2H2WO3F4
Alex-ID
agm006290641
Elements
5
Sites
48
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
827.57
ų
Cell a
5.5153
Å
Cell b
5.9314
Å
Cell c
25.2974
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2H2WO3F4
K
8.00 · 16.7%
H
8.00 · 16.7%
W
4.00 · 8.3%
O
12.00 · 25.0%
F
16.00 · 33.3%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.4364
eV/atom
Corrected total energy
-285.7215
eV
Raw total energy
-259.8900
eV
Electronic Structure
Indirect band gap
4.4695
eV
Direct band gap
4.4695
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3037
μB
Additional Information
Prototype ID
AB2C2D3E4_36_spg19
Decomposition
K2H2WO3F4
Computed at
2024-10-30 08:03:57.724864
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: agm006290641).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006290641
data_agm006290641
_cell_length_a 5.51533
_cell_length_b 5.93139
_cell_length_c 25.29736
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 827.56735
_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 0.27894 0.43262 0.90414 1.00000
K2 K 0.22106 0.56738 0.40414 1.00000
K3 K 0.77894 0.06738 0.09586 1.00000
K4 K 0.72106 0.93262 0.59586 1.00000
K5 K 0.74403 0.39861 0.75974 1.00000
K6 K 0.75597 0.60139 0.25974 1.00000
K7 K 0.24403 0.10139 0.24026 1.00000
K8 K 0.25597 0.89861 0.74026 1.00000
H1 H 0.08839 0.46125 0.03147 1.00000
H2 H 0.41161 0.53875 0.53147 1.00000
H3 H 0.58839 0.03875 0.96853 1.00000
H4 H 0.91161 0.96125 0.46853 1.00000
H5 H 0.25616 0.26726 0.01000 1.00000
H6 H 0.24384 0.73274 0.51000 1.00000
H7 H 0.75616 0.23274 0.99000 1.00000
H8 H 0.74384 0.76726 0.49000 1.00000
W1 W 0.70686 0.91369 0.85609 1.00000
W2 W 0.79314 0.08631 0.35609 1.00000
W3 W 0.20686 0.58631 0.14391 1.00000
W4 W 0.29314 0.41369 0.64391 1.00000
O1 O 0.56523 0.84632 0.91773 1.00000
O2 O 0.93477 0.15368 0.41773 1.00000
O3 O 0.06523 0.65368 0.08227 1.00000
O4 O 0.43477 0.34632 0.58227 1.00000
O5 O 0.90825 0.13268 0.87425 1.00000
O6 O 0.59175 0.86732 0.37425 1.00000
O7 O 0.40825 0.36732 0.12575 1.00000
O8 O 0.09175 0.63268 0.62575 1.00000
O9 O 0.09247 0.33187 0.00635 1.00000
O10 O 0.40753 0.66813 0.50635 1.00000
O11 O 0.59247 0.16813 0.99365 1.00000
O12 O 0.90753 0.83187 0.49365 1.00000
F1 F 0.80884 0.93807 0.77700 1.00000
F2 F 0.69116 0.06193 0.27700 1.00000
F3 F 0.30884 0.56193 0.22300 1.00000
F4 F 0.19116 0.43807 0.72300 1.00000
F5 F 0.94080 0.66724 0.85580 1.00000
F6 F 0.55920 0.33276 0.35580 1.00000
F7 F 0.44080 0.83276 0.14420 1.00000
F8 F 0.05920 0.16724 0.64420 1.00000
F9 F 0.48644 0.67636 0.81945 1.00000
F10 F 0.01356 0.32364 0.31945 1.00000
F11 F 0.98644 0.82364 0.18055 1.00000
F12 F 0.51356 0.17636 0.68055 1.00000
F13 F 0.45390 0.12432 0.83103 1.00000
F14 F 0.04610 0.87568 0.33103 1.00000
F15 F 0.95390 0.37568 0.16897 1.00000
F16 F 0.54610 0.62432 0.66897 1.00000
