Navigation

HEAS Data Platform · Materials Science Database

Na2Hg2RuO6

Alexandria ALEX

Alex-ID: agm004580773 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Na2Hg2RuO6
Alex-ID
agm004580773
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
183.21
ų
Cell a
5.9215
Å
Cell b
5.9215
Å
Cell c
6.0724
Å
α angle
89.06
°
β angle
89.06
°
γ angle
120.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Hg2RuO6
Na
2.00 · 18.2%
Hg
2.00 · 18.2%
Ru
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0709
eV/atom
Formation energy
-1.2173
eV/atom
Corrected total energy
-55.7756
eV
Raw total energy
-51.5618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
6.7074
Total magnetisation
1.8957
μB

Additional Information

Prototype ID

AB2C2D6_715_spg12

Decomposition

Na2RuO4 HgO

Computed at

2022-06-24 17:34:17.787950

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: agm004580773).

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 agm004580773
data_agm004580773
_cell_length_a     5.92148
_cell_length_b     5.92148
_cell_length_c     6.07244
_cell_angle_alpha  89.06368
_cell_angle_beta   89.06368
_cell_angle_gamma  120.57993
_cell_volume       183.21040
_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
  Na1 Na 0.33555 0.66445 0.50000 1.00000
  Na2 Na 0.66445 0.33555 0.50000 1.00000
  Hg1 Hg 0.85044 0.14956 0.00000 1.00000
  Hg2 Hg 0.14956 0.85044 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  O1 O 0.73506 0.73506 0.66732 1.00000
  O2 O 0.98865 0.27581 0.68667 1.00000
  O3 O 0.26494 0.26494 0.33268 1.00000
  O4 O 0.27581 0.98865 0.68667 1.00000
  O5 O 0.01135 0.72419 0.31333 1.00000
  O6 O 0.72419 0.01135 0.31333 1.00000
Get direct link