Sr(H8O5)2

Alexandria ALEX

Alex-ID: agm005278313 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Sr(H8O5)2

Alex-ID

agm005278313

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

249.96

Å³

Cell a

5.9319

Cell b

6.3820

Cell c

6.6732

α angle

85.44

β angle

87.98

γ angle

83.18

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr(H8O5)2

1.00 · 3.7%

16.00 · 59.3%

10.00 · 37.0%

Energy & Stability

Energy above hull

0.0510

eV/atom

Formation energy

-1.4482

eV/atom

Corrected total energy

-142.2094

Raw total energy

-135.1865

Electronic Structure

Indirect band gap

3.5344

Direct band gap

3.5344

DOS at Fermi level

0.0000

Total magnetisation

0.1243

μB

Additional Information

Prototype ID

AB10C16_34_spg1

Decomposition

SrO10 Sr(HO)2 H2O

Computed at

2023-04-29 08:09:45.999620

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: agm005278313).

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 agm005278313
data_agm005278313
_cell_length_a     5.93186
_cell_length_b     6.38199
_cell_length_c     6.67323
_cell_angle_alpha  85.43872
_cell_angle_beta   87.98203
_cell_angle_gamma  83.17883
_cell_volume       249.96190
_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 0.02977 0.04931 0.07967 1.00000
  H1 H 0.80145 0.58310 0.13908 1.00000
  H2 H 0.74570 0.73294 0.94165 1.00000
  H3 H 0.69166 0.27234 0.68545 1.00000
  H4 H 0.74482 0.01588 0.72467 1.00000
  H5 H 0.65031 0.63712 0.63675 1.00000
  H6 H 0.49354 0.81881 0.74032 1.00000
  H7 H 0.65369 0.37187 0.34853 1.00000
  H8 H 0.57235 0.34070 0.12234 1.00000
  H9 H 0.30316 0.37444 0.79505 1.00000
  H10 H 0.47786 0.20067 0.89013 1.00000
  H11 H 0.50745 0.77013 0.19613 1.00000
  H12 H 0.33416 0.67515 0.35994 1.00000
  H13 H 0.33108 0.06172 0.38443 1.00000
  H14 H 0.25188 0.29382 0.46857 1.00000
  H15 H 0.21605 0.72340 0.68647 1.00000
  H16 H 0.16950 0.97273 0.63412 1.00000
  O1 O 0.58897 0.44809 0.54106 1.00000
  O2 O 0.33457 0.48876 0.55495 1.00000
  O3 O 0.78855 0.73478 0.08846 1.00000
  O4 O 0.75269 0.14998 0.78959 1.00000
  O5 O 0.65730 0.77024 0.71728 1.00000
  O6 O 0.70985 0.32343 0.20275 1.00000
  O7 O 0.32713 0.27961 0.92352 1.00000
  O8 O 0.34904 0.79246 0.25047 1.00000
  O9 O 0.19621 0.15761 0.42036 1.00000
  O10 O 0.19483 0.86224 0.74835 1.00000

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