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Na2Hg2RhO6

Alexandria ALEX

Alex-ID: agm004582102 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Na2Hg2RhO6
Alex-ID
agm004582102
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
178.99
ų
Cell a
5.9018
Å
Cell b
5.9018
Å
Cell c
5.9442
Å
α angle
90.86
°
β angle
90.86
°
γ angle
120.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Hg2RhO6
Na
2.00 · 18.2%
Hg
2.00 · 18.2%
Rh
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0528
eV/atom
Formation energy
-1.0868
eV/atom
Corrected total energy
-52.4156
eV
Raw total energy
-48.2019
eV

Electronic Structure

Indirect band gap
0.2487
eV
Direct band gap
0.3016
eV
DOS at Fermi level
0.9928
Total magnetisation
2.9945
μB

Additional Information

Prototype ID

AB2C2D6_592_spg12

Decomposition

NaO4 Na3Rh3O8 Na2HgO2 HgO

Computed at

2022-06-24 17:29:46.496555

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: agm004582102).

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 agm004582102
data_agm004582102
_cell_length_a     5.90176
_cell_length_b     5.90176
_cell_length_c     5.94425
_cell_angle_alpha  90.86466
_cell_angle_beta   90.86465
_cell_angle_gamma  120.12756
_cell_volume       178.99145
_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 0.33724 0.66276 0.50000 1.00000
  Na2 Na 0.66276 0.33724 0.50000 1.00000
  Hg1 Hg 0.84921 0.15079 0.00000 1.00000
  Hg2 Hg 0.15079 0.84921 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  O1 O 0.74132 0.74132 0.67875 1.00000
  O2 O 0.99995 0.28698 0.69161 1.00000
  O3 O 0.25868 0.25868 0.32125 1.00000
  O4 O 0.28698 0.99995 0.69161 1.00000
  O5 O 0.00005 0.71302 0.30839 1.00000
  O6 O 0.71302 0.00005 0.30839 1.00000
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