Sr(H8O5)2
Alexandria ALEXAlex-ID: agm005242048 · Space group: C2/c (#15)
Basic Information
Formula
Sr(H8O5)2
Alex-ID
agm005242048
Elements
3
Sites
54
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
446.58
ų
Cell a
6.3249
Å
Cell b
6.3249
Å
Cell c
11.1637
Å
α angle
89.69
°
β angle
89.69
°
γ angle
89.96
°
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
0.0067
eV/atom
Formation energy
-1.4925
eV/atom
Corrected total energy
-286.8109
eV
Raw total energy
-272.7651
eV
Electronic Structure
Indirect band gap
3.8146
eV
Direct band gap
3.8173
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2623
μB
Additional Information
Prototype ID
AB10C16_19_spg9
Decomposition
SrO10 Sr(HO)2 H2O
Computed at
2022-12-16 15:18:41.752047
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: agm005242048).
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 agm005242048
data_agm005242048
_cell_length_a 6.32488
_cell_length_b 6.32488
_cell_length_c 11.16370
_cell_angle_alpha 89.68890
_cell_angle_beta 89.68890
_cell_angle_gamma 89.95576
_cell_volume 446.58125
_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 0.99796 0.00143 0.25123 1.00000
Sr2 Sr 0.00143 0.99796 0.75123 1.00000
H1 H 0.45084 0.03054 0.37212 1.00000
H2 H 0.38952 0.27322 0.35354 1.00000
H3 H 0.60746 0.72066 0.35659 1.00000
H4 H 0.68351 0.85859 0.46904 1.00000
H5 H 0.27463 0.60818 0.35408 1.00000
H6 H 0.03156 0.54839 0.37233 1.00000
H7 H 0.72243 0.39021 0.35594 1.00000
H8 H 0.85975 0.31447 0.46888 1.00000
H9 H 0.39021 0.72243 0.85594 1.00000
H10 H 0.31447 0.85975 0.96888 1.00000
H11 H 0.54839 0.03156 0.87233 1.00000
H12 H 0.60818 0.27463 0.85408 1.00000
H13 H 0.03054 0.45084 0.87212 1.00000
H14 H 0.27322 0.38952 0.85354 1.00000
H15 H 0.72066 0.60746 0.85659 1.00000
H16 H 0.85859 0.68351 0.96904 1.00000
H17 H 0.60967 0.72619 0.64912 1.00000
H18 H 0.54834 0.96889 0.63056 1.00000
H19 H 0.39199 0.27893 0.64602 1.00000
H20 H 0.31577 0.14106 0.53357 1.00000
H21 H 0.72508 0.39122 0.64844 1.00000
H22 H 0.96812 0.45103 0.63005 1.00000
H23 H 0.27703 0.60931 0.64653 1.00000
H24 H 0.13983 0.68497 0.53346 1.00000
H25 H 0.60931 0.27703 0.14653 1.00000
H26 H 0.68497 0.13983 0.03346 1.00000
H27 H 0.45103 0.96812 0.13005 1.00000
H28 H 0.39122 0.72508 0.14844 1.00000
H29 H 0.96889 0.54834 0.13056 1.00000
H30 H 0.72619 0.60967 0.14912 1.00000
H31 H 0.27893 0.39199 0.14602 1.00000
H32 H 0.14106 0.31577 0.03357 1.00000
O1 O 0.49755 0.49795 0.31822 1.00000
O2 O 0.49795 0.49755 0.81822 1.00000
O3 O 0.50195 0.50148 0.68445 1.00000
O4 O 0.50148 0.50195 0.18445 1.00000
O5 O 0.32794 0.13027 0.37781 1.00000
O6 O 0.66883 0.86332 0.37975 1.00000
O7 O 0.13196 0.67028 0.37827 1.00000
O8 O 0.86516 0.32865 0.37944 1.00000
O9 O 0.32865 0.86516 0.87944 1.00000
O10 O 0.67028 0.13196 0.87827 1.00000
O11 O 0.13027 0.32794 0.87781 1.00000
O12 O 0.86332 0.66883 0.87975 1.00000
O13 O 0.67124 0.86917 0.62484 1.00000
O14 O 0.33050 0.13632 0.62285 1.00000
O15 O 0.86768 0.32917 0.62415 1.00000
O16 O 0.13435 0.67082 0.62290 1.00000
O17 O 0.67082 0.13435 0.12290 1.00000
O18 O 0.32917 0.86768 0.12415 1.00000
O19 O 0.86917 0.67124 0.12484 1.00000
O20 O 0.13632 0.33050 0.12285 1.00000
