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Sn(IO4)2

Alexandria ALEX

Alex-ID: agm005994774 · Space group: P-3m1 (#164)

Basic Information

Formula
Sn(IO4)2
Alex-ID
agm005994774
Elements
3
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
205.13
ų
Cell a
6.4865
Å
Cell b
6.0447
Å
Cell c
6.0422
Å
α angle
120.02
°
β angle
90.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn(IO4)2
Sn
1.00 · 9.1%
I
2.00 · 18.2%
O
8.00 · 72.7%

Energy & Stability

Energy above hull
0.2369
eV/atom
Formation energy
-0.8233
eV/atom
Corrected total energy
-55.8247
eV
Raw total energy
-50.2064
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
1.6786
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_3_spg164

Decomposition

SnO6 I2O5 SnO2

Computed at

2023-09-28 15:11:29

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: agm005994774).

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 agm005994774
data_agm005994774
_cell_length_a     6.48646
_cell_length_b     6.04468
_cell_length_c     6.04215
_cell_angle_alpha  120.01654
_cell_angle_beta   90.03464
_cell_angle_gamma  89.99915
_cell_volume       205.13060
_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
  Sn1 Sn 0.00000 0.00000 0.99999 1.00000
  I1 I 0.27364 0.33339 0.66681 1.00000
  I2 I 0.72636 0.66661 0.33317 1.00000
  O1 O 0.45159 0.66645 0.33285 1.00000
  O2 O 0.54841 0.33355 0.66713 1.00000
  O3 O 0.80441 0.84133 0.15889 1.00000
  O4 O 0.19612 0.15854 0.31742 1.00000
  O5 O 0.19559 0.68239 0.84073 1.00000
  O6 O 0.19559 0.15867 0.84109 1.00000
  O7 O 0.80388 0.84146 0.68256 1.00000
  O8 O 0.80441 0.31761 0.15925 1.00000
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