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Ba2Hg2IrO6

Alexandria ALEX

Alex-ID: agm004581908 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ba2Hg2IrO6
Alex-ID
agm004581908
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
218.25
ų
Cell a
6.5489
Å
Cell b
6.5489
Å
Cell c
6.0930
Å
α angle
93.97
°
β angle
93.97
°
γ angle
122.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Hg2IrO6
Ba
2.00 · 18.2%
Hg
2.00 · 18.2%
Ir
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1242
eV/atom
Formation energy
-1.6569
eV/atom
Corrected total energy
-61.4033
eV
Raw total energy
-57.1895
eV

Electronic Structure

Indirect band gap
0.0835
eV
Direct band gap
0.1178
eV
DOS at Fermi level
2.1898
Total magnetisation
1.0282
μB

Additional Information

Prototype ID

AB2C2D6_365_spg12

Decomposition

BaHgO2 HgO Ba4Ir6O19 Hg

Computed at

2022-06-24 10:27:48.846863

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: agm004581908).

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 agm004581908
data_agm004581908
_cell_length_a     6.54893
_cell_length_b     6.54893
_cell_length_c     6.09300
_cell_angle_alpha  93.96506
_cell_angle_beta   93.96506
_cell_angle_gamma  122.44180
_cell_volume       218.25049
_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
  Ba1 Ba 0.34085 0.65915 0.50000 1.00000
  Ba2 Ba 0.65915 0.34085 0.50000 1.00000
  Hg1 Hg 0.86913 0.13087 0.00000 1.00000
  Hg2 Hg 0.13087 0.86913 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  O1 O 0.76528 0.76528 0.69696 1.00000
  O2 O 0.01318 0.26861 0.69273 1.00000
  O3 O 0.23472 0.23472 0.30304 1.00000
  O4 O 0.26861 0.01318 0.69273 1.00000
  O5 O 0.98682 0.73139 0.30727 1.00000
  O6 O 0.73139 0.98682 0.30727 1.00000
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