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Hg3IrO6

Alexandria ALEX

Alex-ID: agm005992373 · Space group: P2_1/c (#14)

Basic Information

Formula
Hg3IrO6
Alex-ID
agm005992373
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
293.38
ų
Cell a
5.4248
Å
Cell b
5.3868
Å
Cell c
10.0556
Å
α angle
90.00
°
β angle
86.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg3IrO6
Hg
6.00 · 30.0%
Ir
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0847
eV/atom
Formation energy
-0.7481
eV/atom
Corrected total energy
-94.3477
eV
Raw total energy
-85.9202
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2138
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_354_spg14

Decomposition

Hg2Ir2O7 HgO5 HgO

Computed at

2023-10-12 08:27:51

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: agm005992373).

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 agm005992373
data_agm005992373
_cell_length_a     5.42479
_cell_length_b     5.38682
_cell_length_c     10.05562
_cell_angle_alpha  90.00000
_cell_angle_beta   86.76471
_cell_angle_gamma  90.00000
_cell_volume       293.38057
_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 0.48289 0.05130 0.75820 1.00000
  Hg2 Hg 0.50000 0.50000 0.00000 1.00000
  Hg3 Hg 0.51711 0.94870 0.24180 1.00000
  Hg4 Hg 0.98289 0.44870 0.25820 1.00000
  Hg5 Hg 0.00000 0.00000 0.50000 1.00000
  Hg6 Hg 0.01711 0.55130 0.74180 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ir2 Ir 0.00000 0.00000 0.00000 1.00000
  O1 O 0.27242 0.77998 0.92863 1.00000
  O2 O 0.34453 0.74570 0.61435 1.00000
  O3 O 0.31855 0.62732 0.35588 1.00000
  O4 O 0.68145 0.37268 0.64412 1.00000
  O5 O 0.65547 0.25430 0.38565 1.00000
  O6 O 0.72758 0.22002 0.07137 1.00000
  O7 O 0.77242 0.72002 0.42863 1.00000
  O8 O 0.84453 0.75430 0.11435 1.00000
  O9 O 0.81855 0.87268 0.85588 1.00000
  O10 O 0.18145 0.12732 0.14412 1.00000
  O11 O 0.15547 0.24570 0.88565 1.00000
  O12 O 0.22758 0.27998 0.57137 1.00000
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