SrH8(ClO6)2

Alexandria ALEX

Alex-ID: agm005244469 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

SrH8(ClO6)2

Alex-ID

agm005244469

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

526.79

Å³

Cell a

7.2686

Cell b

7.4762

Cell c

10.2214

α angle

86.78

β angle

85.85

γ angle

72.09

Composition

Element Composition (atomic fraction)

Composition Info

Formula

SrH8(ClO6)2

2.00 · 4.3%

16.00 · 34.8%

4.00 · 8.7%

24.00 · 52.2%

Energy & Stability

Energy above hull

0.0021

eV/atom

Formation energy

-1.2895

eV/atom

Corrected total energy

-238.5426

Raw total energy

-221.6877

Electronic Structure

Indirect band gap

5.3706

Direct band gap

5.3734

DOS at Fermi level

0.0000

Total magnetisation

0.3708

μB

Additional Information

Prototype ID

AB2C8D12_8_spg2

Decomposition

SrH6Cl2O11 H2O

Computed at

2023-03-22 22:46:24.731215

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: agm005244469).

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 agm005244469
data_agm005244469
_cell_length_a     7.26860
_cell_length_b     7.47616
_cell_length_c     10.22137
_cell_angle_alpha  86.78466
_cell_angle_beta   85.85257
_cell_angle_gamma  72.08586
_cell_volume       526.79398
_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 0.46286 0.07790 0.27841 1.00000
  Sr2 Sr 0.53714 0.92210 0.72159 1.00000
  H1 H 0.71607 0.16837 0.02272 1.00000
  H2 H 0.28393 0.83163 0.97728 1.00000
  H3 H 0.72981 0.95410 0.01209 1.00000
  H4 H 0.27019 0.04590 0.98791 1.00000
  H5 H 0.34305 0.77715 0.47048 1.00000
  H6 H 0.65695 0.22285 0.52952 1.00000
  H7 H 0.57107 0.71571 0.46638 1.00000
  H8 H 0.42893 0.28429 0.53362 1.00000
  H9 H 0.07275 0.30650 0.44333 1.00000
  H10 H 0.92725 0.69350 0.55667 1.00000
  H11 H 0.15995 0.46399 0.38529 1.00000
  H12 H 0.84005 0.53601 0.61471 1.00000
  H13 H 0.23375 0.34815 0.03165 1.00000
  H14 H 0.76625 0.65185 0.96835 1.00000
  H15 H 0.07757 0.28828 0.11892 1.00000
  H16 H 0.92243 0.71172 0.88108 1.00000
  Cl1 Cl 0.03196 0.84787 0.30087 1.00000
  Cl2 Cl 0.96804 0.15213 0.69913 1.00000
  Cl3 Cl 0.64288 0.52281 0.21334 1.00000
  Cl4 Cl 0.35712 0.47719 0.78666 1.00000
  O1 O 0.67651 0.06613 0.06685 1.00000
  O2 O 0.32349 0.93387 0.93315 1.00000
  O3 O 0.21478 0.24457 0.08909 1.00000
  O4 O 0.78522 0.75543 0.91091 1.00000
  O5 O 0.45424 0.82349 0.48037 1.00000
  O6 O 0.54576 0.17651 0.51963 1.00000
  O7 O 0.18845 0.32715 0.39848 1.00000
  O8 O 0.81155 0.67285 0.60152 1.00000
  O9 O 0.12656 0.71774 0.40934 1.00000
  O10 O 0.87344 0.28226 0.59066 1.00000
  O11 O 0.78565 0.44735 0.10480 1.00000
  O12 O 0.21435 0.55265 0.89520 1.00000
  O13 O 0.54459 0.72131 0.18305 1.00000
  O14 O 0.45541 0.27869 0.81695 1.00000
  O15 O 0.50007 0.42037 0.22376 1.00000
  O16 O 0.49993 0.57963 0.77624 1.00000
  O17 O 0.82899 0.93123 0.34340 1.00000
  O18 O 0.17101 0.06877 0.65660 1.00000
  O19 O 0.12349 0.99700 0.28231 1.00000
  O20 O 0.87651 0.00300 0.71769 1.00000
  O21 O 0.05270 0.74617 0.18246 1.00000
  O22 O 0.94730 0.25383 0.81754 1.00000
  O23 O 0.73813 0.50166 0.33601 1.00000
  O24 O 0.26187 0.49834 0.66399 1.00000

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