Sr(H8O5)2
Alexandria ALEXAlex-ID: agm005223331 · Space group: Cc (#9)
Basic Information
Formula
Sr(H8O5)2
Alex-ID
agm005223331
Elements
3
Sites
54
Space group
Cc (#9)
Crystal system
monoclinic
Volume
482.59
ų
Cell a
6.6555
Å
Cell b
6.6555
Å
Cell c
11.2517
Å
α angle
83.35
°
β angle
83.35
°
γ angle
78.31
°
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
0.0368
eV/atom
Formation energy
-1.4624
eV/atom
Corrected total energy
-285.1856
eV
Raw total energy
-271.1398
eV
Electronic Structure
Indirect band gap
3.6404
eV
Direct band gap
3.6404
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2513
μB
Additional Information
Prototype ID
AB10C16_24_spg9
Decomposition
SrO10 Sr(HO)2 H2O
Computed at
2022-12-16 16:49:37.964904
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: agm005223331).
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 agm005223331
data_agm005223331
_cell_length_a 6.65551
_cell_length_b 6.65551
_cell_length_c 11.25172
_cell_angle_alpha 83.34730
_cell_angle_beta 83.34730
_cell_angle_gamma 78.31055
_cell_volume 482.58912
_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 0.94316 0.97172 0.73505 1.00000
Sr2 Sr 0.97172 0.94316 0.23505 1.00000
H1 H 0.73616 0.63682 0.64915 1.00000
H2 H 0.86948 0.69153 0.52776 1.00000
H3 H 0.01629 0.42820 0.62963 1.00000
H4 H 0.13883 0.28900 0.53255 1.00000
H5 H 0.37699 0.96847 0.60101 1.00000
H6 H 0.39892 0.72294 0.64715 1.00000
H7 H 0.48659 0.14346 0.69941 1.00000
H8 H 0.58175 0.33597 0.65348 1.00000
H9 H 0.14346 0.48659 0.19941 1.00000
H10 H 0.33597 0.58175 0.15348 1.00000
H11 H 0.72294 0.39892 0.14715 1.00000
H12 H 0.96847 0.37699 0.10101 1.00000
H13 H 0.63682 0.73616 0.14915 1.00000
H14 H 0.69153 0.86948 0.02776 1.00000
H15 H 0.42820 0.01629 0.12963 1.00000
H16 H 0.28900 0.13883 0.03255 1.00000
H17 H 0.34280 0.38841 0.35524 1.00000
H18 H 0.26815 0.17117 0.35635 1.00000
H19 H 0.96952 0.50506 0.37638 1.00000
H20 H 0.72968 0.58801 0.35817 1.00000
H21 H 0.66056 0.28755 0.36392 1.00000
H22 H 0.69030 0.13332 0.47995 1.00000
H23 H 0.36980 0.74167 0.35194 1.00000
H24 H 0.26227 0.85695 0.46428 1.00000
H25 H 0.74167 0.36980 0.85194 1.00000
H26 H 0.85695 0.26227 0.96428 1.00000
H27 H 0.28755 0.66056 0.86392 1.00000
H28 H 0.13332 0.69030 0.97995 1.00000
H29 H 0.17117 0.26815 0.85635 1.00000
H30 H 0.38841 0.34280 0.85524 1.00000
H31 H 0.58801 0.72968 0.85817 1.00000
H32 H 0.50506 0.96952 0.87638 1.00000
O1 O 0.54296 0.55121 0.68779 1.00000
O2 O 0.55121 0.54296 0.18779 1.00000
O3 O 0.52729 0.52137 0.32166 1.00000
O4 O 0.52137 0.52729 0.82166 1.00000
O5 O 0.87050 0.69026 0.61617 1.00000
O6 O 0.08080 0.28274 0.61798 1.00000
O7 O 0.29550 0.86006 0.61413 1.00000
O8 O 0.60311 0.17697 0.64452 1.00000
O9 O 0.17697 0.60311 0.14452 1.00000
O10 O 0.86006 0.29550 0.11413 1.00000
O11 O 0.69026 0.87050 0.11617 1.00000
O12 O 0.28274 0.08080 0.11798 1.00000
O13 O 0.22015 0.31565 0.37428 1.00000
O14 O 0.86185 0.63135 0.37562 1.00000
O15 O 0.73578 0.14633 0.39337 1.00000
O16 O 0.26433 0.86765 0.37487 1.00000
O17 O 0.86765 0.26433 0.87487 1.00000
O18 O 0.14633 0.73578 0.89337 1.00000
O19 O 0.31565 0.22015 0.87428 1.00000
O20 O 0.63135 0.86185 0.87562 1.00000
