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Sr(ClO3)2

Alexandria ALEX

Alex-ID: agm005264531 · Space group: C2 (#5)

Basic Information

Formula
Sr(ClO3)2
Alex-ID
agm005264531
Elements
3
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
225.38
ų
Cell a
8.4627
Å
Cell b
11.5678
Å
Cell c
3.1722
Å
α angle
90.00
°
β angle
94.49
°
γ angle
133.11
°

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
0.3895
eV/atom
Formation energy
-0.9719
eV/atom
Corrected total energy
-42.6933
eV
Raw total energy
-38.4796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
5.4883
Total magnetisation
4.4966
μB

Additional Information

Prototype ID

AB2C6_3944_spg1

Decomposition

Sr(ClO3)2

Computed at

2024-10-10 09:53:59

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: agm005264531).

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 agm005264531
data_agm005264531
_cell_length_a     8.46268
_cell_length_b     11.56782
_cell_length_c     3.17216
_cell_angle_alpha  90.00000
_cell_angle_beta   94.49151
_cell_angle_gamma  133.11467
_cell_volume       225.38074
_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 0.00000 0.15807 0.00000 1.00000
  Cl1 Cl 0.32451 0.21506 0.56506 1.00000
  Cl2 Cl 0.67549 0.89055 0.43494 1.00000
  O1 O 0.40140 0.98067 0.89374 1.00000
  O2 O 0.59860 0.57926 0.10626 1.00000
  O3 O 1.00000 0.38611 0.00000 1.00000
  O4 O 0.22662 0.84241 0.83778 1.00000
  O5 O 0.77338 0.61579 0.16222 1.00000
  O6 O 1.00000 0.33218 0.50000 1.00000
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