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Sr4I3O2

Alexandria ALEX

Alex-ID: agm005646708 · Space group: Imma (#74)

Basic Information

Formula
Sr4I3O2
Alex-ID
agm005646708
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
675.20
ų
Cell a
7.6723
Å
Cell b
9.4893
Å
Cell c
11.1012
Å
α angle
115.30
°
β angle
110.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4I3O2
Sr
8.00 · 44.4%
I
6.00 · 33.3%
O
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0994
eV/atom
Formation energy
-2.1457
eV/atom
Corrected total energy
-81.2728
eV
Raw total energy
-78.4637
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.5425
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B3C4_727_spg74

Decomposition

Sr2I2O Sr SrO

Computed at

2023-06-30 22:06:53.644275

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: agm005646708).

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 agm005646708
data_agm005646708
_cell_length_a     7.67232
_cell_length_b     9.48929
_cell_length_c     11.10124
_cell_angle_alpha  115.30251
_cell_angle_beta   110.21606
_cell_angle_gamma  89.99999
_cell_volume       675.20330
_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 0.57635 0.46661 0.15271 1.00000
  Sr2 Sr 0.92365 0.81390 0.84729 1.00000
  Sr3 Sr 0.42365 0.53339 0.84729 1.00000
  Sr4 Sr 0.07635 0.18610 0.15271 1.00000
  Sr5 Sr 0.14503 0.14503 0.79005 1.00000
  Sr6 Sr 0.35497 0.85497 0.20995 1.00000
  Sr7 Sr 0.85497 0.85497 0.20995 1.00000
  Sr8 Sr 0.64503 0.14503 0.79005 1.00000
  I1 I 0.12620 0.58191 0.25241 1.00000
  I2 I 0.37380 0.82950 0.74759 1.00000
  I3 I 0.87380 0.41809 0.74759 1.00000
  I4 I 0.62620 0.17050 0.25241 1.00000
  I5 I 0.75000 0.85311 0.50000 1.00000
  I6 I 0.25000 0.14689 0.50000 1.00000
  O1 O 0.45073 0.31209 0.90147 1.00000
  O2 O 0.04927 0.91063 0.09853 1.00000
  O3 O 0.54927 0.68791 0.09853 1.00000
  O4 O 0.95073 0.08937 0.90147 1.00000
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