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SrIO

Alexandria ALEX

Alex-ID: agm005241570 · Space group: Pnma (#62)

Basic Information

Formula
SrIO
Alex-ID
agm005241570
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
347.21
ų
Cell a
4.1326
Å
Cell b
7.6128
Å
Cell c
11.0361
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrIO
Sr
4.00 · 33.3%
I
4.00 · 33.3%
O
4.00 · 33.3%

Energy & Stability

Energy above hull
0.4373
eV/atom
Formation energy
-1.7640
eV/atom
Corrected total energy
-53.9589
eV
Raw total energy
-51.1497
eV

Electronic Structure

Indirect band gap
0.0064
eV
Direct band gap
0.0064
eV
DOS at Fermi level
2.4399
Total magnetisation
3.9998
μB

Additional Information

Prototype ID

ABC_6_spg62

Decomposition

Sr5(IO6)2 Sr2I2O SrI2

Computed at

2023-05-06 00:55:37.702669

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: agm005241570).

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 agm005241570
data_agm005241570
_cell_length_a     4.13263
_cell_length_b     7.61282
_cell_length_c     11.03610
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       347.20649
_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 0.25000 0.18953 0.90848 1.00000
  Sr2 Sr 0.25000 0.68953 0.59152 1.00000
  Sr3 Sr 0.75000 0.81047 0.09152 1.00000
  Sr4 Sr 0.75000 0.31047 0.40848 1.00000
  I1 I 0.75000 0.05384 0.66833 1.00000
  I2 I 0.75000 0.55384 0.83167 1.00000
  I3 I 0.25000 0.94616 0.33167 1.00000
  I4 I 0.25000 0.44616 0.16833 1.00000
  O1 O 0.25000 0.39044 0.51956 1.00000
  O2 O 0.25000 0.89044 0.98044 1.00000
  O3 O 0.75000 0.60956 0.48044 1.00000
  O4 O 0.75000 0.10956 0.01956 1.00000
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