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Si(IO3)4

Alexandria ALEX

Alex-ID: agm099548469 · Space group: P1 (#1)

Basic Information

Formula
Si(IO3)4
Alex-ID
agm099548469
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
309.21
ų
Cell a
4.5742
Å
Cell b
9.7220
Å
Cell c
7.2432
Å
α angle
103.22
°
β angle
94.54
°
γ angle
97.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si(IO3)4
Si
1.00 · 5.9%
I
4.00 · 23.5%
O
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0860
eV/atom
Formation energy
-1.1055
eV/atom
Corrected total energy
-89.9160
eV
Raw total energy
-81.4885
eV

Electronic Structure

Indirect band gap
2.5007
eV
Direct band gap
2.5007
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_543_spg1

Decomposition

I2O5 SiO2

Computed at

2025-04-22 10:48:42

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: agm099548469).

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 agm099548469
data_agm099548469
_cell_length_a     4.57419
_cell_length_b     9.72200
_cell_length_c     7.24319
_cell_angle_alpha  103.21909
_cell_angle_beta   94.54347
_cell_angle_gamma  97.13516
_cell_volume       309.20677
_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
  Si1 Si 0.70283 0.76147 0.82920 1.00000
  I1 I 0.82757 0.03792 0.20529 1.00000
  I2 I 0.72048 0.31325 0.98910 1.00000
  I3 I 0.22246 0.87916 0.57418 1.00000
  I4 I 0.73967 0.45250 0.53674 1.00000
  O1 O 0.83533 0.84486 0.04954 1.00000
  O2 O 0.70293 0.11702 0.91261 1.00000
  O3 O 0.19909 0.72807 0.38195 1.00000
  O4 O 0.35308 0.44996 0.47579 1.00000
  O5 O 0.84619 0.84015 0.66605 1.00000
  O6 O 0.75381 0.59567 0.79953 1.00000
  O7 O 0.44291 0.01585 0.23520 1.00000
  O8 O 0.33689 0.33510 0.97142 1.00000
  O9 O 0.35613 0.78398 0.78113 1.00000
  O10 O 0.75240 0.30339 0.64938 1.00000
  O11 O 0.93499 0.99154 0.43830 1.00000
  O12 O 0.77326 0.30011 0.25457 1.00000
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