Sr(H8O5)2
Alexandria ALEXAlex-ID: agm005254208 · Space group: Cc (#9)
Basic Information
Formula
Sr(H8O5)2
Alex-ID
agm005254208
Elements
3
Sites
54
Space group
Cc (#9)
Crystal system
monoclinic
Volume
462.17
ų
Cell a
6.4426
Å
Cell b
6.4426
Å
Cell c
11.1405
Å
α angle
88.86
°
β angle
88.86
°
γ angle
90.93
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr(H8O5)2
Sr
2.00 · 3.7%
H
32.00 · 59.3%
O
20.00 · 37.0%
Energy & Stability
Energy above hull
0.0326
eV/atom
Formation energy
-1.4666
eV/atom
Corrected total energy
-285.4089
eV
Raw total energy
-271.3631
eV
Electronic Structure
Indirect band gap
3.7471
eV
Direct band gap
3.7471
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2464
μB
Additional Information
Prototype ID
AB10C16_28_spg9
Decomposition
SrO10 Sr(HO)2 H2O
Computed at
2022-12-16 15:56:24.968415
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: agm005254208).
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 agm005254208
data_agm005254208
_cell_length_a 6.44263
_cell_length_b 6.44263
_cell_length_c 11.14052
_cell_angle_alpha 88.85869
_cell_angle_beta 88.85869
_cell_angle_gamma 90.92806
_cell_volume 462.16810
_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
Sr1 Sr 0.01572 0.99480 0.25632 1.00000
Sr2 Sr 0.99480 0.01572 0.75632 1.00000
H1 H 0.72572 0.38340 0.35720 1.00000
H2 H 0.84848 0.30501 0.47125 1.00000
H3 H 0.26562 0.60529 0.36290 1.00000
H4 H 0.02865 0.54142 0.37869 1.00000
H5 H 0.43597 0.03685 0.38791 1.00000
H6 H 0.38872 0.27653 0.36179 1.00000
H7 H 0.61461 0.93367 0.27090 1.00000
H8 H 0.58799 0.71438 0.34246 1.00000
H9 H 0.27653 0.38872 0.86179 1.00000
H10 H 0.03685 0.43597 0.88791 1.00000
H11 H 0.93367 0.61461 0.77090 1.00000
H12 H 0.71438 0.58799 0.84246 1.00000
H13 H 0.54142 0.02865 0.87869 1.00000
H14 H 0.60529 0.26562 0.86290 1.00000
H15 H 0.38340 0.72572 0.85720 1.00000
H16 H 0.30501 0.84848 0.97125 1.00000
H17 H 0.12793 0.68017 0.55272 1.00000
H18 H 0.27764 0.60718 0.65879 1.00000
H19 H 0.70772 0.39380 0.64995 1.00000
H20 H 0.95318 0.43578 0.62866 1.00000
H21 H 0.62743 0.73032 0.64265 1.00000
H22 H 0.68257 0.88973 0.53570 1.00000
H23 H 0.36921 0.29162 0.65208 1.00000
H24 H 0.29404 0.15774 0.54154 1.00000
H25 H 0.73032 0.62743 0.14265 1.00000
H26 H 0.88973 0.68257 0.03570 1.00000
H27 H 0.29162 0.36921 0.15208 1.00000
H28 H 0.15774 0.29404 0.04154 1.00000
H29 H 0.43578 0.95318 0.12866 1.00000
H30 H 0.39380 0.70772 0.14995 1.00000
H31 H 0.68017 0.12793 0.05272 1.00000
H32 H 0.60718 0.27764 0.15879 1.00000
O1 O 0.50061 0.49770 0.32287 1.00000
O2 O 0.49770 0.50061 0.82287 1.00000
O3 O 0.49897 0.50908 0.68845 1.00000
O4 O 0.50908 0.49897 0.18845 1.00000
O5 O 0.86138 0.31966 0.38188 1.00000
O6 O 0.12683 0.66187 0.38835 1.00000
O7 O 0.32118 0.13782 0.38784 1.00000
O8 O 0.64294 0.86762 0.34936 1.00000
O9 O 0.13782 0.32118 0.88784 1.00000
O10 O 0.86762 0.64294 0.84936 1.00000
O11 O 0.66187 0.12683 0.88835 1.00000
O12 O 0.31966 0.86138 0.88188 1.00000
O13 O 0.13287 0.66336 0.64171 1.00000
O14 O 0.84512 0.32448 0.62739 1.00000
O15 O 0.71878 0.85277 0.61795 1.00000
O16 O 0.28279 0.16734 0.63028 1.00000
O17 O 0.85277 0.71878 0.11795 1.00000
O18 O 0.16734 0.28279 0.13028 1.00000
O19 O 0.32448 0.84512 0.12739 1.00000
O20 O 0.66336 0.13287 0.14171 1.00000
