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HEAS Data Platform · Materials Science Database

Hg3Ru5O12

Alexandria ALEX

Alex-ID: agm001817752 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Hg3Ru5O12
Alex-ID
agm001817752
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
1,146.85
ų
Cell a
11.4211
Å
Cell b
11.4211
Å
Cell c
11.4211
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg3Ru5O12
Hg
12.00 · 15.0%
Ru
20.00 · 25.0%
O
48.00 · 60.0%

Energy & Stability

Energy above hull
0.2598
eV/atom
Formation energy
-0.9514
eV/atom
Corrected total energy
-503.9568
eV
Raw total energy
-470.2469
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
47.8565
Total magnetisation
5.4705
μB

Additional Information

Prototype ID

A3B5C12_38_spg230

Decomposition

RuO2 Hg HgO

Computed at

2021-07-24 14:13:19.923658

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: agm001817752).

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 agm001817752
data_agm001817752
_cell_length_a     11.42113
_cell_length_b     11.42113
_cell_length_c     11.42113
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1146.84755
_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 0.75000 0.37500 0.12500 1.00000
  Hg2 Hg 0.87500 0.75000 0.12500 1.00000
  Hg3 Hg 0.37500 0.75000 0.62500 1.00000
  Hg4 Hg 0.25000 0.12500 0.37500 1.00000
  Hg5 Hg 0.87500 0.12500 0.25000 1.00000
  Hg6 Hg 0.37500 0.62500 0.25000 1.00000
  Hg7 Hg 0.62500 0.37500 0.75000 1.00000
  Hg8 Hg 0.12500 0.87500 0.75000 1.00000
  Hg9 Hg 0.75000 0.87500 0.62500 1.00000
  Hg10 Hg 0.62500 0.25000 0.37500 1.00000
  Hg11 Hg 0.12500 0.25000 0.87500 1.00000
  Hg12 Hg 0.25000 0.62500 0.87500 1.00000
  Ru1 Ru 0.12500 0.37500 0.25000 1.00000
  Ru2 Ru 0.00000 0.50000 0.00000 1.00000
  Ru3 Ru 0.00000 0.00000 0.00000 1.00000
  Ru4 Ru 0.37500 0.25000 0.12500 1.00000
  Ru5 Ru 0.50000 0.00000 0.50000 1.00000
  Ru6 Ru 0.50000 0.50000 0.00000 1.00000
  Ru7 Ru 0.12500 0.75000 0.37500 1.00000
  Ru8 Ru 0.75000 0.12500 0.87500 1.00000
  Ru9 Ru 0.75000 0.62500 0.37500 1.00000
  Ru10 Ru 0.37500 0.12500 0.75000 1.00000
  Ru11 Ru 0.62500 0.87500 0.25000 1.00000
  Ru12 Ru 0.50000 0.50000 0.50000 1.00000
  Ru13 Ru 0.50000 0.00000 0.00000 1.00000
  Ru14 Ru 0.00000 0.00000 0.50000 1.00000
  Ru15 Ru 0.25000 0.37500 0.62500 1.00000
  Ru16 Ru 0.25000 0.87500 0.12500 1.00000
  Ru17 Ru 0.00000 0.50000 0.50000 1.00000
  Ru18 Ru 0.87500 0.25000 0.62500 1.00000
  Ru19 Ru 0.62500 0.75000 0.87500 1.00000
  Ru20 Ru 0.87500 0.62500 0.75000 1.00000
  O1 O 0.66506 0.12831 0.99191 1.00000
  O2 O 0.32685 0.49191 0.36359 1.00000
  O3 O 0.00809 0.37169 0.33494 1.00000
  O4 O 0.49191 0.16506 0.12831 1.00000
  O5 O 0.53675 0.66506 0.67315 1.00000
  O6 O 0.00809 0.63641 0.17315 1.00000
  O7 O 0.32685 0.83494 0.46325 1.00000
  O8 O 0.13641 0.96325 0.12831 1.00000
  O9 O 0.63641 0.00809 0.67315 1.00000
  O10 O 0.66506 0.53675 0.17315 1.00000
  O11 O 0.83494 0.50809 0.37169 1.00000
  O12 O 0.82685 0.86359 0.99191 1.00000
  O13 O 0.12831 0.66506 0.49191 1.00000
  O14 O 0.37169 0.36359 0.03675 1.00000
  O15 O 0.03675 0.86359 0.37169 1.00000
  O16 O 0.46325 0.12831 0.63641 1.00000
  O17 O 0.03675 0.17315 0.16506 1.00000
  O18 O 0.50809 0.67315 0.13641 1.00000
  O19 O 0.82685 0.96325 0.33494 1.00000
  O20 O 0.12831 0.46325 0.13641 1.00000
  O21 O 0.37169 0.00809 0.83494 1.00000
  O22 O 0.63641 0.62831 0.46325 1.00000
  O23 O 0.86359 0.82685 0.49191 1.00000
  O24 O 0.83494 0.32685 0.96325 1.00000
  O25 O 0.36359 0.37169 0.53675 1.00000
  O26 O 0.13641 0.17315 0.50809 1.00000
  O27 O 0.16506 0.67315 0.03675 1.00000
  O28 O 0.17315 0.03675 0.66506 1.00000
  O29 O 0.62831 0.99191 0.16506 1.00000
  O30 O 0.87169 0.53675 0.86359 1.00000
  O31 O 0.49191 0.32685 0.86359 1.00000
  O32 O 0.53675 0.87169 0.36359 1.00000
  O33 O 0.96325 0.82685 0.83494 1.00000
  O34 O 0.96325 0.13641 0.62831 1.00000
  O35 O 0.87169 0.33494 0.50809 1.00000
  O36 O 0.17315 0.13641 0.00809 1.00000
  O37 O 0.62831 0.63641 0.96325 1.00000
  O38 O 0.36359 0.99191 0.32685 1.00000
  O39 O 0.33494 0.46325 0.82685 1.00000
  O40 O 0.16506 0.49191 0.62831 1.00000
  O41 O 0.86359 0.03675 0.87169 1.00000
  O42 O 0.67315 0.16506 0.53675 1.00000
  O43 O 0.50809 0.83494 0.87169 1.00000
  O44 O 0.99191 0.36359 0.82685 1.00000
  O45 O 0.46325 0.33494 0.32685 1.00000
  O46 O 0.99191 0.62831 0.66506 1.00000
  O47 O 0.67315 0.50809 0.63641 1.00000
  O48 O 0.33494 0.87169 0.00809 1.00000
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