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Sr2IO2

Alexandria ALEX

Alex-ID: agm003404348 · Space group: C2/m (#12)

Basic Information

Formula
Sr2IO2
Alex-ID
agm003404348
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
247.41
ų
Cell a
4.1629
Å
Cell b
7.3866
Å
Cell c
9.4179
Å
α angle
115.15
°
β angle
106.20
°
γ angle
92.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2IO2
Sr
4.00 · 40.0%
I
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1917
eV/atom
Formation energy
-2.3662
eV/atom
Corrected total energy
-53.3528
eV
Raw total energy
-50.5436
eV

Electronic Structure

Indirect band gap
0.2130
eV
Direct band gap
0.3418
eV
DOS at Fermi level
0.2985
Total magnetisation
2.0076
μB

Additional Information

Prototype ID

AB2C2_1659_spg164

Decomposition

Sr5(IO6)2 Sr2I2O SrO

Computed at

2022-02-11 10:51:22.026563

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: agm003404348).

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 agm003404348
data_agm003404348
_cell_length_a     4.16287
_cell_length_b     7.38662
_cell_length_c     9.41788
_cell_angle_alpha  115.15447
_cell_angle_beta   106.20487
_cell_angle_gamma  92.37676
_cell_volume       247.41067
_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 0.94110 0.25159 0.31459 1.00000
  Sr2 Sr 0.43992 0.75159 0.31439 1.00000
  Sr3 Sr 0.05890 0.74841 0.68541 1.00000
  Sr4 Sr 0.56008 0.24841 0.68561 1.00000
  I1 I 0.74953 0.75003 0.99993 1.00000
  I2 I 0.25047 0.24997 0.00007 1.00000
  O1 O 0.01697 0.37685 0.61373 1.00000
  O2 O 0.48438 0.12332 0.38654 1.00000
  O3 O 0.98303 0.62315 0.38627 1.00000
  O4 O 0.51562 0.87668 0.61346 1.00000
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