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Zn2HgIO6

Alexandria ALEX

Alex-ID: agm004976313 · Space group: C2/c (#15)

Basic Information

Formula
Zn2HgIO6
Alex-ID
agm004976313
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
311.28
ų
Cell a
6.7315
Å
Cell b
6.9272
Å
Cell c
6.9272
Å
α angle
83.97
°
β angle
79.42
°
γ angle
79.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2HgIO6
Zn
4.00 · 20.0%
Hg
2.00 · 10.0%
I
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0871
eV/atom
Formation energy
-1.0722
eV/atom
Corrected total energy
-89.8768
eV
Raw total energy
-81.4493
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6398
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_429_spg15

Decomposition

HgO Hg(IO3)2 HgO5 ZnO

Computed at

2022-08-01 06:36:51.834569

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: agm004976313).

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 agm004976313
data_agm004976313
_cell_length_a     6.73145
_cell_length_b     6.92716
_cell_length_c     6.92716
_cell_angle_alpha  83.96837
_cell_angle_beta   79.42360
_cell_angle_gamma  79.42360
_cell_volume       311.27774
_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
  Zn1 Zn 0.38459 0.75350 0.61341 1.00000
  Zn2 Zn 0.11541 0.38659 0.24650 1.00000
  Zn3 Zn 0.61541 0.24650 0.38659 1.00000
  Zn4 Zn 0.88459 0.61341 0.75350 1.00000
  Hg1 Hg 0.25000 0.90138 0.09862 1.00000
  Hg2 Hg 0.75000 0.09862 0.90138 1.00000
  I1 I 0.25000 0.26994 0.73006 1.00000
  I2 I 0.75000 0.73006 0.26994 1.00000
  O1 O 0.24260 0.97942 0.76396 1.00000
  O2 O 0.25740 0.23604 0.02058 1.00000
  O3 O 0.75740 0.02058 0.23604 1.00000
  O4 O 0.74260 0.76396 0.97942 1.00000
  O5 O 0.44681 0.75219 0.31864 1.00000
  O6 O 0.05319 0.68136 0.24781 1.00000
  O7 O 0.55319 0.24781 0.68136 1.00000
  O8 O 0.94681 0.31864 0.75219 1.00000
  O9 O 0.19823 0.56912 0.73060 1.00000
  O10 O 0.30177 0.26940 0.43088 1.00000
  O11 O 0.80177 0.43088 0.26940 1.00000
  O12 O 0.69823 0.73060 0.56912 1.00000
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