HfH8(SO6)2
Alexandria ALEXAlex-ID: agm005227546 · Space group: Fddd (#70)
Basic Information
Formula
HfH8(SO6)2
Alex-ID
agm005227546
Elements
4
Sites
46
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
423.29
ų
Cell a
5.5982
Å
Cell b
6.4841
Å
Cell c
13.2273
Å
α angle
84.76
°
β angle
77.78
°
γ angle
64.43
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
HfH8(SO6)2
Hf
2.00 · 4.3%
H
16.00 · 34.8%
S
4.00 · 8.7%
O
24.00 · 52.2%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.9385
eV/atom
Corrected total energy
-296.4225
eV
Raw total energy
-276.9137
eV
Electronic Structure
Indirect band gap
4.6602
eV
Direct band gap
4.6764
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C8D12_15_spg70
Decomposition
H4SO5 H10SO8 HfSO5
Computed at
2024-10-05 11:47:27
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: agm005227546).
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 agm005227546
data_agm005227546
_cell_length_a 5.59816
_cell_length_b 6.48409
_cell_length_c 13.22732
_cell_angle_alpha 84.75870
_cell_angle_beta 77.78307
_cell_angle_gamma 64.42548
_cell_volume 423.28808
_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
Hf1 Hf 0.62500 0.75000 0.75000 1.00000
Hf2 Hf 0.37500 0.25000 0.25000 1.00000
H1 H 0.46527 0.78618 0.54996 1.00000
H2 H 0.30141 0.71382 0.95004 1.00000
H3 H 0.74855 0.78618 0.95004 1.00000
H4 H 0.98477 0.71382 0.54996 1.00000
H5 H 0.53473 0.21382 0.45004 1.00000
H6 H 0.69859 0.28618 0.04996 1.00000
H7 H 0.25145 0.21382 0.04996 1.00000
H8 H 0.01523 0.28618 0.45004 1.00000
H9 H 0.25259 0.00391 0.61795 1.00000
H10 H 0.37446 0.49609 0.88205 1.00000
H11 H 0.74350 0.00391 0.88205 1.00000
H12 H 0.12945 0.49609 0.61795 1.00000
H13 H 0.74741 0.99609 0.38205 1.00000
H14 H 0.62554 0.50391 0.11795 1.00000
H15 H 0.25650 0.99609 0.11795 1.00000
H16 H 0.87055 0.50391 0.38205 1.00000
S1 S 0.68185 0.25000 0.63629 1.00000
S2 S 0.06815 0.25000 0.86371 1.00000
S3 S 0.31815 0.75000 0.36371 1.00000
S4 S 0.93185 0.75000 0.13629 1.00000
O1 O 0.41927 0.86140 0.61860 1.00000
O2 O 0.39927 0.63860 0.88140 1.00000
O3 O 0.71933 0.86140 0.88140 1.00000
O4 O 0.96213 0.63860 0.61860 1.00000
O5 O 0.58073 0.13860 0.38140 1.00000
O6 O 0.60073 0.36140 0.11860 1.00000
O7 O 0.28067 0.13860 0.11860 1.00000
O8 O 0.03787 0.36140 0.38140 1.00000
O9 O 0.95028 0.20565 0.57222 1.00000
O10 O 0.22815 0.29435 0.92778 1.00000
O11 O 0.84407 0.20565 0.92778 1.00000
O12 O 0.47750 0.29435 0.57222 1.00000
O13 O 0.04972 0.79435 0.42778 1.00000
O14 O 0.77185 0.70565 0.07222 1.00000
O15 O 0.15593 0.79435 0.07222 1.00000
O16 O 0.52250 0.70565 0.42778 1.00000
O17 O 0.58291 0.45228 0.70499 1.00000
O18 O 0.24017 0.04772 0.79501 1.00000
O19 O 0.96482 0.45228 0.79501 1.00000
O20 O 0.71211 0.04772 0.70499 1.00000
O21 O 0.41709 0.54772 0.29501 1.00000
O22 O 0.75983 0.95228 0.20499 1.00000
O23 O 0.03518 0.54772 0.20499 1.00000
O24 O 0.28789 0.95228 0.29501 1.00000
