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HgH11Ru5

Alexandria ALEX

Alex-ID: agm006540339 · Space group: Cm (#8)

Basic Information

Formula
HgH11Ru5
Alex-ID
agm006540339
Elements
3
Sites
17
Space group
Cm (#8)
Crystal system
monoclinic
Volume
143.19
ų
Cell a
4.7766
Å
Cell b
4.7766
Å
Cell c
7.5594
Å
α angle
79.93
°
β angle
79.93
°
γ angle
118.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgH11Ru5
Hg
1.00 · 5.9%
H
11.00 · 64.7%
Ru
5.00 · 29.4%

Energy & Stability

Energy above hull
0.2012
eV/atom
Formation energy
0.1742
eV/atom
Corrected total energy
-79.4158
eV
Raw total energy
-79.4158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2863
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C11_59_spg8

Decomposition

H8Ru3 HgH4 Ru

Computed at

2024-02-26 10:34:27

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: agm006540339).

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 agm006540339
data_agm006540339
_cell_length_a     4.77664
_cell_length_b     4.77664
_cell_length_c     7.55942
_cell_angle_alpha  79.92756
_cell_angle_beta   79.92756
_cell_angle_gamma  118.03240
_cell_volume       143.18810
_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 0.98061 0.98061 0.11749 1.00000
  H1 H 0.78973 0.78973 0.71324 1.00000
  H2 H 0.34153 0.34153 0.20363 1.00000
  H3 H 0.87367 0.22001 0.46057 1.00000
  H4 H 0.07197 0.40075 0.71713 1.00000
  H5 H 0.40075 0.07197 0.71713 1.00000
  H6 H 0.22001 0.87367 0.46057 1.00000
  H7 H 0.50961 0.50961 0.46408 1.00000
  H8 H 0.63775 0.28234 0.86019 1.00000
  H9 H 0.39608 0.78280 0.06210 1.00000
  H10 H 0.78280 0.39608 0.06210 1.00000
  H11 H 0.28234 0.63775 0.86019 1.00000
  Ru1 Ru 0.28288 0.62555 0.30555 1.00000
  Ru2 Ru 0.78522 0.44995 0.61858 1.00000
  Ru3 Ru 0.44995 0.78522 0.61858 1.00000
  Ru4 Ru 0.62555 0.28288 0.30555 1.00000
  Ru5 Ru 0.56218 0.56218 0.95371 1.00000
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