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Hg2IO2

Alexandria ALEX

Alex-ID: agm003387484 · Space group: P-1 (#2)

Basic Information

Formula
Hg2IO2
Alex-ID
agm003387484
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
214.18
ų
Cell a
6.9816
Å
Cell b
6.7542
Å
Cell c
6.9110
Å
α angle
59.71
°
β angle
61.74
°
γ angle
51.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2IO2
Hg
4.00 · 40.0%
I
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1857
eV/atom
Formation energy
-0.3660
eV/atom
Corrected total energy
-28.0364
eV
Raw total energy
-25.2273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1132
eV
DOS at Fermi level
3.7114
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1574_spg2

Decomposition

Hg(IO3)2 HgI2 HgO

Computed at

2022-02-11 11:20:14.268012

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: agm003387484).

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 agm003387484
data_agm003387484
_cell_length_a     6.98160
_cell_length_b     6.75417
_cell_length_c     6.91095
_cell_angle_alpha  59.71397
_cell_angle_beta   61.73690
_cell_angle_gamma  51.56707
_cell_volume       214.17855
_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 0.45377 0.50273 0.27122 1.00000
  Hg2 Hg 0.88030 0.78321 0.68040 1.00000
  Hg3 Hg 0.11969 0.21679 0.31960 1.00000
  Hg4 Hg 0.54623 0.49727 0.72878 1.00000
  I1 I 0.82800 0.80577 0.18251 1.00000
  I2 I 0.17199 0.19423 0.81749 1.00000
  O1 O 0.53947 0.75041 0.85552 1.00000
  O2 O 0.75328 0.23839 0.50695 1.00000
  O3 O 0.46053 0.24959 0.14448 1.00000
  O4 O 0.24672 0.76161 0.49305 1.00000
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