Hg(IO3)2

Alexandria ALEX

Alex-ID: agm005653798 · Space group: P3 (#143)

Alexandria Database API

Basic Information

Formula

Hg(IO3)2

Alex-ID

agm005653798

Elements

Sites

Space group

P3 (#143)

Crystal system

trigonal

Volume

486.79

Å³

Cell a

5.3792

Cell b

10.2225

Cell c

10.2224

α angle

120.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Hg(IO3)2

3.00 · 11.1%

6.00 · 22.2%

18.00 · 66.7%

Energy & Stability

Energy above hull

0.0204

eV/atom

Formation energy

-0.7723

eV/atom

Corrected total energy

-120.4828

Raw total energy

-107.8416

Electronic Structure

Indirect band gap

2.9218

Direct band gap

2.9270

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C6_2593_spg150

Decomposition

Hg(IO3)2

Computed at

2023-07-09 02:16:29.163342

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: agm005653798).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005653798
data_agm005653798
_cell_length_a     5.37922
_cell_length_b     10.22249
_cell_length_c     10.22242
_cell_angle_alpha  120.00436
_cell_angle_beta   89.99993
_cell_angle_gamma  89.99775
_cell_volume       486.79003
_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
  Hg1 Hg 0.54483 0.33334 0.66668 1.00000
  Hg2 Hg 0.97866 0.99999 0.99997 1.00000
  Hg3 Hg 0.47595 0.66667 0.33335 1.00000
  I1 I 0.97127 0.66726 0.69204 1.00000
  I2 I 0.48344 0.35018 0.33508 1.00000
  I3 I 0.97126 0.02476 0.33268 1.00000
  I4 I 0.48339 0.66494 0.01514 1.00000
  I5 I 0.48348 0.98490 0.64981 1.00000
  I6 I 0.97132 0.30794 0.97524 1.00000
  O1 O 0.19169 0.76344 0.85110 1.00000
  O2 O 0.79476 0.56055 0.76162 1.00000
  O3 O 0.32041 0.40441 0.51428 1.00000
  O4 O 0.32042 0.48573 0.89016 1.00000
  O5 O 0.79474 0.20107 0.43943 1.00000
  O6 O 0.19166 0.08763 0.23650 1.00000
  O7 O 0.79481 0.23839 0.79894 1.00000
  O8 O 0.76996 0.92629 0.16467 1.00000
  O9 O 0.32048 0.10987 0.59559 1.00000
  O10 O 0.19176 0.14890 0.91235 1.00000
  O11 O 0.26832 0.74710 0.17757 1.00000
  O12 O 0.70020 0.89792 0.48791 1.00000
  O13 O 0.70011 0.59002 0.10211 1.00000
  O14 O 0.26843 0.82246 0.56951 1.00000
  O15 O 0.76999 0.83530 0.76161 1.00000
  O16 O 0.26842 0.43051 0.25295 1.00000
  O17 O 0.70020 0.51206 0.41003 1.00000
  O18 O 0.77004 0.23837 0.07369 1.00000

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