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Sr(H2O3)2

Alexandria ALEX

Alex-ID: agm005252009 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Sr(H2O3)2
Alex-ID
agm005252009
Elements
3
Sites
22
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
206.56
ų
Cell a
5.0890
Å
Cell b
5.0890
Å
Cell c
8.5356
Å
α angle
80.80
°
β angle
80.80
°
γ angle
72.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(H2O3)2
Sr
2.00 · 9.1%
H
8.00 · 36.4%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.1394
eV/atom
Formation energy
-1.3795
eV/atom
Corrected total energy
-119.1448
eV
Raw total energy
-110.7173
eV

Electronic Structure

Indirect band gap
2.8034
eV
Direct band gap
2.9548
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_104_spg15

Decomposition

SrO10 Sr(HO)2 H2O

Computed at

2023-05-08 21:58:21.501886

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: agm005252009).

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
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005252009
data_agm005252009
_cell_length_a     5.08900
_cell_length_b     5.08900
_cell_length_c     8.53561
_cell_angle_alpha  80.79814
_cell_angle_beta   80.79814
_cell_angle_gamma  72.42525
_cell_volume       206.55605
_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 0.16679 0.83321 0.25000 1.00000
  Sr2 Sr 0.83321 0.16679 0.75000 1.00000
  H1 H 0.32398 0.27786 0.44450 1.00000
  H2 H 0.72214 0.67602 0.05550 1.00000
  H3 H 0.67602 0.72214 0.55550 1.00000
  H4 H 0.27786 0.32398 0.94450 1.00000
  H5 H 0.61026 0.21048 0.13062 1.00000
  H6 H 0.21048 0.61026 0.63062 1.00000
  H7 H 0.78952 0.38974 0.36938 1.00000
  H8 H 0.38974 0.78952 0.86938 1.00000
  O1 O 0.16327 0.18114 0.45373 1.00000
  O2 O 0.81886 0.83673 0.04627 1.00000
  O3 O 0.83673 0.81886 0.54627 1.00000
  O4 O 0.18114 0.16327 0.95373 1.00000
  O5 O 0.01080 0.34830 0.31937 1.00000
  O6 O 0.65170 0.98920 0.18063 1.00000
  O7 O 0.98920 0.65170 0.68063 1.00000
  O8 O 0.34830 0.01080 0.81937 1.00000
  O9 O 0.54618 0.48916 0.07969 1.00000
  O10 O 0.51084 0.45382 0.42031 1.00000
  O11 O 0.45382 0.51084 0.92031 1.00000
  O12 O 0.48916 0.54618 0.57969 1.00000
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