K3HfH2S(OF)5
Alexandria ALEXAlex-ID: agm006291802 · Space group: P2_1/c (#14)
Basic Information
Formula
K3HfH2S(OF)5
Alex-ID
agm006291802
Elements
6
Sites
68
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,034.96
ų
Cell a
16.7395
Å
Cell b
6.8591
Å
Cell c
11.3427
Å
α angle
52.63
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K3HfH2S(OF)5
K
12.00 · 17.6%
Hf
4.00 · 5.9%
H
8.00 · 11.8%
S
4.00 · 5.9%
O
20.00 · 29.4%
F
20.00 · 29.4%
Energy & Stability
Energy above hull
0.0007
eV/atom
Formation energy
-2.8495
eV/atom
Corrected total energy
-416.8070
eV
Raw total energy
-400.1073
eV
Electronic Structure
Indirect band gap
5.5622
eV
Direct band gap
5.5622
eV
DOS at Fermi level
0.0000
Total magnetisation
0.4912
μB
Additional Information
Prototype ID
ABC2D3E5F5_0_spg14
Decomposition
KHSO4 H2O K2HfF6 K2SO4 HfO2
Computed at
2024-11-01 23:58:52.907834
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: agm006291802).
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 agm006291802
data_agm006291802
_cell_length_a 16.73947
_cell_length_b 6.85911
_cell_length_c 11.34265
_cell_angle_alpha 52.62609
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1034.95815
_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 0.83701 0.57104 0.82011 1.00000
K2 K 0.66299 0.57104 0.32011 1.00000
K3 K 0.16299 0.42896 0.17989 1.00000
K4 K 0.33701 0.42896 0.67989 1.00000
K5 K 0.61517 0.81985 0.54805 1.00000
K6 K 0.88483 0.81985 0.04805 1.00000
K7 K 0.38483 0.18015 0.45195 1.00000
K8 K 0.11517 0.18015 0.95195 1.00000
K9 K 0.61825 0.37392 0.03295 1.00000
K10 K 0.88175 0.37392 0.53295 1.00000
K11 K 0.38175 0.62608 0.96705 1.00000
K12 K 0.11825 0.62608 0.46705 1.00000
Hf1 Hf 0.30730 0.87634 0.19659 1.00000
Hf2 Hf 0.19270 0.87634 0.69659 1.00000
Hf3 Hf 0.69270 0.12366 0.80341 1.00000
Hf4 Hf 0.80730 0.12366 0.30341 1.00000
H1 H 0.00989 0.64201 0.68726 1.00000
H2 H 0.49011 0.64201 0.18726 1.00000
H3 H 0.99011 0.35799 0.31274 1.00000
H4 H 0.50989 0.35799 0.81274 1.00000
H5 H 0.94461 0.77513 0.56474 1.00000
H6 H 0.55539 0.77513 0.06474 1.00000
H7 H 0.05539 0.22487 0.43526 1.00000
H8 H 0.44461 0.22487 0.93526 1.00000
S1 S 0.96109 0.12750 0.17712 1.00000
S2 S 0.53891 0.12750 0.67712 1.00000
S3 S 0.03891 0.87250 0.82288 1.00000
S4 S 0.46109 0.87250 0.32288 1.00000
O1 O 0.07641 0.68139 0.81077 1.00000
O2 O 0.42359 0.68139 0.31077 1.00000
O3 O 0.92359 0.31861 0.18923 1.00000
O4 O 0.57641 0.31861 0.68923 1.00000
O5 O 0.40522 0.08853 0.22346 1.00000
O6 O 0.09478 0.08853 0.72346 1.00000
O7 O 0.59478 0.91147 0.77654 1.00000
O8 O 0.90522 0.91147 0.27654 1.00000
O9 O 0.45691 0.79105 0.47623 1.00000
O10 O 0.04309 0.79105 0.97623 1.00000
O11 O 0.54309 0.20895 0.52377 1.00000
O12 O 0.95691 0.20895 0.02377 1.00000
O13 O 0.04340 0.07416 0.23258 1.00000
O14 O 0.45659 0.07416 0.73258 1.00000
O15 O 0.95659 0.92584 0.76742 1.00000
O16 O 0.54341 0.92584 0.26742 1.00000
O17 O 0.47736 0.37502 0.87829 1.00000
O18 O 0.02264 0.37502 0.37829 1.00000
O19 O 0.52264 0.62498 0.12171 1.00000
O20 O 0.97736 0.62498 0.62171 1.00000
F1 F 0.18991 0.55896 0.71653 1.00000
F2 F 0.31009 0.55896 0.21653 1.00000
F3 F 0.81009 0.44104 0.28347 1.00000
F4 F 0.68991 0.44104 0.78347 1.00000
F5 F 0.30938 0.81180 0.68339 1.00000
F6 F 0.19062 0.81180 0.18339 1.00000
F7 F 0.69062 0.18820 0.31661 1.00000
F8 F 0.80938 0.18820 0.81661 1.00000
F9 F 0.26052 0.21634 0.09040 1.00000
F10 F 0.23948 0.21634 0.59040 1.00000
F11 F 0.73948 0.78366 0.90960 1.00000
F12 F 0.76052 0.78366 0.40960 1.00000
F13 F 0.85935 0.97690 0.50321 1.00000
F14 F 0.64065 0.97690 0.00321 1.00000
F15 F 0.14065 0.02310 0.49679 1.00000
F16 F 0.35935 0.02310 0.99679 1.00000
F17 F 0.77745 0.23393 0.10051 1.00000
F18 F 0.72255 0.23393 0.60051 1.00000
F19 F 0.22255 0.76607 0.89949 1.00000
F20 F 0.27745 0.76607 0.39949 1.00000
