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SrI2O7

Alexandria ALEX

Alex-ID: agm005232469 · Space group: C2/c (#15)

Basic Information

Formula
SrI2O7
Alex-ID
agm005232469
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
324.97
ų
Cell a
7.3660
Å
Cell b
7.3660
Å
Cell c
8.4592
Å
α angle
58.27
°
β angle
58.27
°
γ angle
64.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrI2O7
Sr
2.00 · 10.0%
I
4.00 · 20.0%
O
14.00 · 70.0%

Energy & Stability

Energy above hull
0.2419
eV/atom
Formation energy
-1.1769
eV/atom
Corrected total energy
-102.5328
eV
Raw total energy
-92.7007
eV

Electronic Structure

Indirect band gap
0.4737
eV
Direct band gap
0.5936
eV
DOS at Fermi level
-0.3887
Total magnetisation
4.0552
μB

Additional Information

Prototype ID

AB2C7_148_spg15

Decomposition

SrO12 I2O5 Sr(IO3)2

Computed at

2023-05-08 14:13:53.245280

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: agm005232469).

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 agm005232469
data_agm005232469
_cell_length_a     7.36603
_cell_length_b     7.36603
_cell_length_c     8.45921
_cell_angle_alpha  58.27260
_cell_angle_beta   58.27260
_cell_angle_gamma  64.84149
_cell_volume       324.97404
_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 0.14190 0.85810 0.25000 1.00000
  Sr2 Sr 0.85810 0.14190 0.75000 1.00000
  I1 I 0.28431 0.34739 0.70243 1.00000
  I2 I 0.65261 0.71569 0.79757 1.00000
  I3 I 0.71569 0.65261 0.29757 1.00000
  I4 I 0.34739 0.28431 0.20243 1.00000
  O1 O 0.19547 0.08603 0.86459 1.00000
  O2 O 0.91397 0.80453 0.63541 1.00000
  O3 O 0.80453 0.91397 0.13541 1.00000
  O4 O 0.08603 0.19547 0.36459 1.00000
  O5 O 0.21604 0.41142 0.49640 1.00000
  O6 O 0.58858 0.78396 0.00360 1.00000
  O7 O 0.78396 0.58858 0.50360 1.00000
  O8 O 0.41142 0.21604 0.99640 1.00000
  O9 O 0.58125 0.25041 0.59207 1.00000
  O10 O 0.74959 0.41875 0.90793 1.00000
  O11 O 0.41875 0.74959 0.40793 1.00000
  O12 O 0.25041 0.58125 0.09207 1.00000
  O13 O 0.80001 0.19999 0.25000 1.00000
  O14 O 0.19999 0.80001 0.75000 1.00000
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