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Ag6H3IO6

Alexandria ALEX

Alex-ID: agm005235701 · Space group: P-1 (#2)

Basic Information

Formula
Ag6H3IO6
Alex-ID
agm005235701
Elements
4
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
214.38
ų
Cell a
5.6627
Å
Cell b
6.4437
Å
Cell c
6.9226
Å
α angle
80.98
°
β angle
115.73
°
γ angle
109.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag6H3IO6
Ag
6.00 · 37.5%
H
3.00 · 18.8%
I
1.00 · 6.3%
O
6.00 · 37.5%

Energy & Stability

Energy above hull
0.2787
eV/atom
Formation energy
-0.4173
eV/atom
Corrected total energy
-64.8025
eV
Raw total energy
-60.5887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0931
eV
DOS at Fermi level
0.7249
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6D6_15_spg2

Decomposition

Ag2O AgIO3 H2O Ag

Computed at

2023-05-07 04:43:35.447946

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: agm005235701).

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 agm005235701
data_agm005235701
_cell_length_a     5.66271
_cell_length_b     6.44374
_cell_length_c     6.92257
_cell_angle_alpha  80.97944
_cell_angle_beta   115.73129
_cell_angle_gamma  109.57308
_cell_volume       214.38203
_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
  Ag1 Ag 0.12016 0.48437 0.28283 1.00000
  Ag2 Ag 0.87984 0.51563 0.71717 1.00000
  Ag3 Ag 0.60222 0.36386 0.29521 1.00000
  Ag4 Ag 0.39778 0.63614 0.70479 1.00000
  Ag5 Ag 0.66269 0.81219 0.39651 1.00000
  Ag6 Ag 0.33731 0.18781 0.60349 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.50000 0.00000 0.00000 1.00000
  H3 H 0.00000 0.50000 0.50000 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  O1 O 0.01926 0.98729 0.28260 1.00000
  O2 O 0.98074 0.01271 0.71740 1.00000
  O3 O 0.11653 0.32010 0.00189 1.00000
  O4 O 0.88347 0.67990 0.99811 1.00000
  O5 O 0.59415 0.98012 0.87587 1.00000
  O6 O 0.40585 0.01988 0.12413 1.00000
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