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SrAg2(IO2)4

Alexandria ALEX

Alex-ID: agm005248433 · Space group: I422 (#97)

Basic Information

Formula
SrAg2(IO2)4
Alex-ID
agm005248433
Elements
4
Sites
15
Space group
I422 (#97)
Crystal system
tetragonal
Volume
311.27
ų
Cell a
7.5801
Å
Cell b
7.5801
Å
Cell c
7.5801
Å
α angle
119.27
°
β angle
119.27
°
γ angle
91.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrAg2(IO2)4
Sr
1.00 · 6.7%
Ag
2.00 · 13.3%
I
4.00 · 26.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1824
eV/atom
Formation energy
-0.9407
eV/atom
Corrected total energy
-67.3694
eV
Raw total energy
-61.7511
eV

Electronic Structure

Indirect band gap
0.5533
eV
Direct band gap
1.1566
eV
DOS at Fermi level
-0.1718
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D8_144_spg97

Decomposition

Sr(IO3)2 AgI AgIO3

Computed at

2023-05-07 00:02:01.484726

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: agm005248433).

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 agm005248433
data_agm005248433
_cell_length_a     7.58009
_cell_length_b     7.58009
_cell_length_c     7.58009
_cell_angle_alpha  119.27330
_cell_angle_beta   119.27330
_cell_angle_gamma  91.26335
_cell_volume       311.27002
_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
  Ag1 Ag 0.50000 0.00000 0.50000 1.00000
  Ag2 Ag 0.00000 0.50000 0.50000 1.00000
  I1 I 0.99547 0.49547 0.99094 1.00000
  I2 I 0.50453 0.00453 0.00906 1.00000
  I3 I 0.00453 0.99547 0.50000 1.00000
  I4 I 0.49547 0.50453 0.50000 1.00000
  O1 O 0.87954 0.12364 0.30502 1.00000
  O2 O 0.81862 0.57452 0.69498 1.00000
  O3 O 0.12046 0.42548 0.24410 1.00000
  O4 O 0.18138 0.87636 0.75590 1.00000
  O5 O 0.87636 0.12046 0.69498 1.00000
  O6 O 0.42548 0.18138 0.30502 1.00000
  O7 O 0.57452 0.87954 0.75590 1.00000
  O8 O 0.12364 0.81862 0.24410 1.00000
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