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Sr(H2O3)2

Alexandria ALEX

Alex-ID: agm005223294 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
Sr(H2O3)2
Alex-ID
agm005223294
Elements
3
Sites
22
Space group
Cc (#9)
Crystal system
monoclinic
Volume
257.77
ų
Cell a
5.1845
Å
Cell b
5.1845
Å
Cell c
10.1820
Å
α angle
78.45
°
β angle
78.45
°
γ angle
76.99
°

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
0.0729
eV/atom
Formation energy
-1.4460
eV/atom
Corrected total energy
-120.6064
eV
Raw total energy
-112.1789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0801
eV
DOS at Fermi level
8.7109
Total magnetisation
4.0010
μB

Additional Information

Prototype ID

AB4C6_417_spg9

Decomposition

SrO10 Sr(HO)2 H2O

Computed at

2023-05-08 23:33:52.120572

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: agm005223294).

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 agm005223294
data_agm005223294
_cell_length_a     5.18448
_cell_length_b     5.18448
_cell_length_c     10.18200
_cell_angle_alpha  78.44708
_cell_angle_beta   78.44708
_cell_angle_gamma  76.98523
_cell_volume       257.77305
_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 0.03097 0.88771 0.26102 1.00000
  Sr2 Sr 0.88771 0.03097 0.76102 1.00000
  H1 H 0.76742 0.73216 0.05207 1.00000
  H2 H 0.51375 0.17826 0.15304 1.00000
  H3 H 0.40617 0.19047 0.30573 1.00000
  H4 H 0.19047 0.40617 0.80573 1.00000
  H5 H 0.73216 0.76742 0.55207 1.00000
  H6 H 0.17826 0.51375 0.65304 1.00000
  H7 H 0.66782 0.09112 0.51414 1.00000
  H8 H 0.09112 0.66782 0.01414 1.00000
  O1 O 0.93003 0.81642 0.01513 1.00000
  O2 O 0.14529 0.40328 0.36397 1.00000
  O3 O 0.40328 0.14529 0.86397 1.00000
  O4 O 0.81642 0.93003 0.51513 1.00000
  O5 O 0.51760 0.06315 0.24309 1.00000
  O6 O 0.97046 0.39836 0.28010 1.00000
  O7 O 0.39836 0.97046 0.78010 1.00000
  O8 O 0.06315 0.51760 0.74309 1.00000
  O9 O 0.49226 0.41396 0.53422 1.00000
  O10 O 0.46401 0.66380 0.10345 1.00000
  O11 O 0.66380 0.46401 0.60345 1.00000
  O12 O 0.41396 0.49226 0.03422 1.00000
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