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Hg2H5Ru2

Alexandria ALEX

Alex-ID: agm006453787 · Space group: Ima2 (#46)

Basic Information

Formula
Hg2H5Ru2
Alex-ID
agm006453787
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
201.59
ų
Cell a
7.8013
Å
Cell b
7.8013
Å
Cell c
7.8013
Å
α angle
136.78
°
β angle
141.23
°
γ angle
59.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2H5Ru2
Hg
4.00 · 22.2%
H
10.00 · 55.6%
Ru
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2605
eV/atom
Formation energy
0.2100
eV/atom
Corrected total energy
-67.1637
eV
Raw total energy
-67.1637
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0604
eV
DOS at Fermi level
7.0027
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1189_spg74

Decomposition

Hg HgH4 Ru

Computed at

2024-02-28 03:59:41.369657

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: agm006453787).

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 agm006453787
data_agm006453787
_cell_length_a     7.80132
_cell_length_b     7.80132
_cell_length_c     7.80132
_cell_angle_alpha  136.78216
_cell_angle_beta   141.23278
_cell_angle_gamma  59.43924
_cell_volume       201.59336
_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 0.00000 0.28630 0.28630 1.00000
  Hg2 Hg 0.50000 0.78630 0.28630 1.00000
  Hg3 Hg 0.46555 0.33796 0.30351 1.00000
  Hg4 Hg 0.53445 0.83796 0.87242 1.00000
  H1 H 0.85646 0.51576 0.55317 1.00000
  H2 H 0.14354 0.69671 0.65930 1.00000
  H3 H 0.46259 0.01576 0.65930 1.00000
  H4 H 0.53741 0.19671 0.55317 1.00000
  H5 H 0.99196 0.96335 0.75220 1.00000
  H6 H 0.00804 0.76024 0.97139 1.00000
  H7 H 0.71115 0.46335 0.97139 1.00000
  H8 H 0.28885 0.26024 0.75220 1.00000
  H9 H 0.04072 0.58849 0.12921 1.00000
  H10 H 0.95928 0.08849 0.54778 1.00000
  Ru1 Ru 0.93739 0.74654 0.37798 1.00000
  Ru2 Ru 0.06261 0.44058 0.80915 1.00000
  Ru3 Ru 0.86856 0.24654 0.80915 1.00000
  Ru4 Ru 0.13144 0.94058 0.37798 1.00000
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