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Sr3Zn2(ClO2)2

Alexandria ALEX

Alex-ID: agm004489474 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Sr3Zn2(ClO2)2
Alex-ID
agm004489474
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
188.76
ų
Cell a
4.1035
Å
Cell b
4.1035
Å
Cell c
11.5795
Å
α angle
100.21
°
β angle
100.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Zn2(ClO2)2
Sr
3.00 · 27.3%
Zn
2.00 · 18.2%
Cl
2.00 · 18.2%
O
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0651
eV/atom
Formation energy
-2.5025
eV/atom
Corrected total energy
-57.4934
eV
Raw total energy
-54.6842
eV

Electronic Structure

Indirect band gap
0.4793
eV
Direct band gap
1.7270
eV
DOS at Fermi level
0.0711
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_0_spg139

Decomposition

Sr4Cl6O ZnO SrZnO2

Computed at

2022-06-18 06:14:45.880946

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: agm004489474).

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 agm004489474
data_agm004489474
_cell_length_a     4.10349
_cell_length_b     4.10349
_cell_length_c     11.57951
_cell_angle_alpha  100.20597
_cell_angle_beta   100.20597
_cell_angle_gamma  90.00000
_cell_volume       188.76204
_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 0.00000 0.00000 1.00000
  Sr2 Sr 0.14961 0.14961 0.29921 1.00000
  Sr3 Sr 0.85039 0.85039 0.70079 1.00000
  Zn1 Zn 0.42008 0.42008 0.84016 1.00000
  Zn2 Zn 0.57992 0.57992 0.15984 1.00000
  Cl1 Cl 0.29823 0.29822 0.59645 1.00000
  Cl2 Cl 0.70177 0.70178 0.40355 1.00000
  O1 O 0.42245 0.92246 0.84491 1.00000
  O2 O 0.92245 0.42246 0.84491 1.00000
  O3 O 0.07755 0.57754 0.15509 1.00000
  O4 O 0.57755 0.07754 0.15509 1.00000
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