Navigation

HEAS Data Platform · Materials Science Database

Sr(ClO3)2

Alexandria ALEX

Alex-ID: agm005274041 · Space group: C2 (#5)

Basic Information

Formula
Sr(ClO3)2
Alex-ID
agm005274041
Elements
3
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
166.97
ų
Cell a
7.8425
Å
Cell b
7.8425
Å
Cell c
3.6213
Å
α angle
81.76
°
β angle
81.76
°
γ angle
49.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(ClO3)2
Sr
1.00 · 11.1%
Cl
2.00 · 22.2%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.5143
eV/atom
Formation energy
-0.8471
eV/atom
Corrected total energy
-41.5701
eV
Raw total energy
-37.3564
eV

Electronic Structure

Indirect band gap
0.2394
eV
Direct band gap
0.3358
eV
DOS at Fermi level
0.5815
Total magnetisation
2.0175
μB

Additional Information

Prototype ID

AB2C6_1684_spg5

Decomposition

Sr(ClO3)2

Computed at

2023-04-21 05:16:07.300542

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: agm005274041).

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 agm005274041
data_agm005274041
_cell_length_a     7.84251
_cell_length_b     7.84251
_cell_length_c     3.62130
_cell_angle_alpha  81.75550
_cell_angle_beta   81.75550
_cell_angle_gamma  49.39051
_cell_volume       166.96738
_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 0.96653 0.03347 0.00000 1.00000
  Cl1 Cl 0.65510 0.55712 0.08285 1.00000
  Cl2 Cl 0.44288 0.34490 0.91715 1.00000
  O1 O 0.57559 0.04264 0.76826 1.00000
  O2 O 0.95736 0.42441 0.23174 1.00000
  O3 O 0.33712 0.66288 0.00000 1.00000
  O4 O 0.77073 0.94756 0.58699 1.00000
  O5 O 0.05244 0.22927 0.41301 1.00000
  O6 O 0.24236 0.75764 0.50000 1.00000
Get direct link