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Hg2Ru

Alexandria ALEX

Alex-ID: agm005480135 · Space group: Cmcm (#63)

Basic Information

Formula
Hg2Ru
Alex-ID
agm005480135
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
115.70
ų
Cell a
8.2362
Å
Cell b
8.2362
Å
Cell c
4.7363
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2Ru
Hg
4.00 · 66.7%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.5874
eV/atom
Formation energy
0.5874
eV/atom
Corrected total energy
-16.4712
eV
Raw total energy
-16.4712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0362
eV
DOS at Fermi level
6.0769
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

AB2_60_spg63

Decomposition

Ru Hg

Computed at

2023-03-21 19:20:11.752447

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: agm005480135).

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 agm005480135
data_agm005480135
_cell_length_a     8.23621
_cell_length_b     8.23621
_cell_length_c     4.73626
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.89173
_cell_volume       115.70476
_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 0.37088 0.62912 0.25000 1.00000
  Hg2 Hg 0.62912 0.37088 0.75000 1.00000
  Hg3 Hg 0.93862 0.06138 0.75000 1.00000
  Hg4 Hg 0.06138 0.93862 0.25000 1.00000
  Ru1 Ru 0.72434 0.27566 0.25000 1.00000
  Ru2 Ru 0.27566 0.72434 0.75000 1.00000
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