ZnH8SO8
Alexandria ALEXAlex-ID: agm003280368 · Space group: P2_1/c (#14)
Basic Information
Formula
ZnH8SO8
Alex-ID
agm003280368
Elements
4
Sites
72
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
652.04
ų
Cell a
6.0712
Å
Cell b
7.9301
Å
Cell c
13.5452
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.01
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
ZnH8SO8
Zn
4.00 · 5.6%
H
32.00 · 44.4%
S
4.00 · 5.6%
O
32.00 · 44.4%
Energy & Stability
Energy above hull
0.0173
eV/atom
Formation energy
-1.5746
eV/atom
Corrected total energy
-397.3271
eV
Raw total energy
-372.1999
eV
Electronic Structure
Indirect band gap
4.7049
eV
Direct band gap
4.7140
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC8D8_0_spg14
Decomposition
ZnH2SO5 H2O
Computed at
2022-05-07 23:59:06.893083
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: agm003280368).
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 agm003280368
data_agm003280368
_cell_length_a 6.07123
_cell_length_b 7.93013
_cell_length_c 13.54518
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 89.00611
_cell_volume 652.04343
_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
Zn1 Zn 0.92362 0.77860 0.10415 1.00000
Zn2 Zn 0.57638 0.72140 0.60415 1.00000
Zn3 Zn 0.07638 0.22140 0.89585 1.00000
Zn4 Zn 0.42362 0.27860 0.39585 1.00000
H1 H 0.06877 0.44409 0.09856 1.00000
H2 H 0.43123 0.05591 0.59856 1.00000
H3 H 0.93123 0.55591 0.90144 1.00000
H4 H 0.56877 0.94409 0.40144 1.00000
H5 H 0.19218 0.53960 0.18626 1.00000
H6 H 0.30782 0.96040 0.68626 1.00000
H7 H 0.80782 0.46040 0.81374 1.00000
H8 H 0.69218 0.03960 0.31374 1.00000
H9 H 0.63197 0.52777 0.08377 1.00000
H10 H 0.86803 0.97223 0.58377 1.00000
H11 H 0.36803 0.47223 0.91623 1.00000
H12 H 0.13197 0.02777 0.41623 1.00000
H13 H 0.54807 0.67715 0.01343 1.00000
H14 H 0.95193 0.82285 0.51343 1.00000
H15 H 0.45193 0.32285 0.98657 1.00000
H16 H 0.04807 0.17715 0.48657 1.00000
H17 H 0.29950 0.94178 0.08543 1.00000
H18 H 0.68089 0.71669 0.26535 1.00000
H19 H 0.70050 0.05822 0.91457 1.00000
H20 H 0.79950 0.44178 0.41457 1.00000
H21 H 0.30492 0.83674 0.18615 1.00000
H22 H 0.19508 0.66326 0.68615 1.00000
H23 H 0.69508 0.16326 0.81385 1.00000
H24 H 0.80492 0.33674 0.31385 1.00000
H25 H 0.91419 0.77654 0.30754 1.00000
H26 H 0.58581 0.72346 0.80754 1.00000
H27 H 0.08581 0.22346 0.69246 1.00000
H28 H 0.41419 0.27654 0.19246 1.00000
H29 H 0.18089 0.21669 0.23465 1.00000
H30 H 0.31911 0.28331 0.73465 1.00000
H31 H 0.81911 0.78331 0.76535 1.00000
H32 H 0.20050 0.55822 0.58543 1.00000
S1 S 0.80360 0.18197 0.10938 1.00000
S2 S 0.69640 0.31803 0.60938 1.00000
S3 S 0.19640 0.81803 0.89062 1.00000
S4 S 0.30360 0.68197 0.39062 1.00000
O1 O 0.80959 0.78684 0.25130 1.00000
O2 O 0.69041 0.71316 0.75130 1.00000
O3 O 0.19041 0.21316 0.74870 1.00000
O4 O 0.30959 0.28684 0.24870 1.00000
O5 O 0.11145 0.55630 0.12409 1.00000
O6 O 0.78670 0.08892 0.85632 1.00000
O7 O 0.28670 0.58892 0.64368 1.00000
O8 O 0.21330 0.91108 0.14368 1.00000
O9 O 0.60344 0.29466 0.09577 1.00000
O10 O 0.89656 0.20534 0.59577 1.00000
O11 O 0.39656 0.70534 0.90423 1.00000
O12 O 0.10344 0.79466 0.40423 1.00000
O13 O 0.86537 0.17747 0.21499 1.00000
O14 O 0.63463 0.32253 0.71499 1.00000
O15 O 0.13463 0.82253 0.78501 1.00000
O16 O 0.36537 0.67747 0.28501 1.00000
O17 O 0.13323 0.15124 0.42573 1.00000
O18 O 0.36677 0.34876 0.92573 1.00000
O19 O 0.86677 0.84876 0.57427 1.00000
O20 O 0.63323 0.65124 0.07427 1.00000
O21 O 0.99237 0.25111 0.05119 1.00000
O22 O 0.50763 0.24889 0.55119 1.00000
O23 O 0.00763 0.74889 0.94881 1.00000
O24 O 0.49237 0.75111 0.44881 1.00000
O25 O 0.74890 0.01108 0.07057 1.00000
O26 O 0.75110 0.48892 0.57057 1.00000
O27 O 0.25110 0.98892 0.92943 1.00000
O28 O 0.24890 0.51108 0.42943 1.00000
O29 O 0.61145 0.05630 0.37591 1.00000
O30 O 0.88855 0.44370 0.87591 1.00000
O31 O 0.38855 0.94370 0.62409 1.00000
O32 O 0.71330 0.41108 0.35632 1.00000
