Sr(H8O5)2
Alexandria ALEXAlex-ID: agm005258589 · Space group: P1 (#1)
Basic Information
Formula
Sr(H8O5)2
Alex-ID
agm005258589
Elements
3
Sites
54
Space group
P1 (#1)
Crystal system
triclinic
Volume
444.78
ų
Cell a
6.2028
Å
Cell b
6.2887
Å
Cell c
11.4044
Å
α angle
89.55
°
β angle
90.79
°
γ angle
90.63
°
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
0.0340
eV/atom
Formation energy
-1.4652
eV/atom
Corrected total energy
-285.3338
eV
Raw total energy
-271.2880
eV
Electronic Structure
Indirect band gap
3.7789
eV
Direct band gap
3.8106
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2314
μB
Additional Information
Prototype ID
AB10C16_29_spg1
Decomposition
SrO10 Sr(HO)2 H2O
Computed at
2022-12-16 18:31:28.532519
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: agm005258589).
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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005258589
data_agm005258589
_cell_length_a 6.20279
_cell_length_b 6.28873
_cell_length_c 11.40443
_cell_angle_alpha 89.54787
_cell_angle_beta 90.78990
_cell_angle_gamma 90.62636
_cell_volume 444.77819
_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 0.99239 0.99625 0.49675 1.00000
Sr2 Sr 0.00592 0.97861 0.99845 1.00000
H1 H 0.55852 0.95232 0.64968 1.00000
H2 H 0.61070 0.71976 0.60668 1.00000
H3 H 0.25845 0.18176 0.71825 1.00000
H4 H 0.38385 0.27728 0.60947 1.00000
H5 H 0.71806 0.37742 0.60617 1.00000
H6 H 0.95749 0.42803 0.64498 1.00000
H7 H 0.19013 0.73637 0.71299 1.00000
H8 H 0.27938 0.60992 0.60526 1.00000
H9 H 0.74725 0.14872 0.21587 1.00000
H10 H 0.62562 0.24814 0.10675 1.00000
H11 H 0.44242 0.92350 0.15141 1.00000
H12 H 0.39181 0.68849 0.11214 1.00000
H13 H 0.95219 0.52972 0.01455 1.00000
H14 H 0.74159 0.55666 0.08722 1.00000
H15 H 0.06719 0.37826 0.15355 1.00000
H16 H 0.30731 0.34474 0.11327 1.00000
H17 H 0.25722 0.17708 0.28610 1.00000
H18 H 0.37873 0.28073 0.39578 1.00000
H19 H 0.53462 0.97159 0.36874 1.00000
H20 H 0.60398 0.73428 0.39300 1.00000
H21 H 0.26894 0.61252 0.38971 1.00000
H22 H 0.17704 0.73348 0.27920 1.00000
H23 H 0.95171 0.43983 0.34914 1.00000
H24 H 0.71509 0.38334 0.38748 1.00000
H25 H 0.44232 0.94798 0.85451 1.00000
H26 H 0.38740 0.71201 0.89542 1.00000
H27 H 0.61062 0.27690 0.89347 1.00000
H28 H 0.74166 0.18456 0.78713 1.00000
H29 H 0.04388 0.42032 0.84055 1.00000
H30 H 0.28102 0.38205 0.89709 1.00000
H31 H 0.79306 0.74542 0.77252 1.00000
H32 H 0.71104 0.61242 0.88219 1.00000
O1 O 0.49840 0.49618 0.56310 1.00000
O2 O 0.50842 0.47454 0.06843 1.00000
O3 O 0.49274 0.49667 0.43384 1.00000
O4 O 0.49461 0.48606 0.93636 1.00000
O5 O 0.67977 0.85240 0.64151 1.00000
O6 O 0.31562 0.14136 0.64124 1.00000
O7 O 0.85396 0.30766 0.63772 1.00000
O8 O 0.14340 0.67655 0.63667 1.00000
O9 O 0.69567 0.11231 0.13615 1.00000
O10 O 0.31978 0.82400 0.13932 1.00000
O11 O 0.90438 0.59724 0.08646 1.00000
O12 O 0.17539 0.26478 0.14607 1.00000
O13 O 0.30840 0.14239 0.36744 1.00000
O14 O 0.66366 0.87952 0.37551 1.00000
O15 O 0.13207 0.67853 0.35708 1.00000
O16 O 0.85157 0.31658 0.35831 1.00000
O17 O 0.31956 0.84653 0.86201 1.00000
O18 O 0.68231 0.14167 0.86386 1.00000
O19 O 0.14140 0.30665 0.86718 1.00000
O20 O 0.84449 0.68136 0.84803 1.00000
