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Hg3Ru

Alexandria ALEX

Alex-ID: agm005494496 · Space group: Pmmn (#59)

Basic Information

Formula
Hg3Ru
Alex-ID
agm005494496
Elements
2
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
159.65
ų
Cell a
4.6070
Å
Cell b
5.8538
Å
Cell c
5.9199
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg3Ru
Hg
6.00 · 75.0%
Ru
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5406
eV/atom
Formation energy
0.5406
eV/atom
Corrected total energy
-16.3924
eV
Raw total energy
-16.3924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0476
eV
DOS at Fermi level
3.7346
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_4_spg59

Decomposition

Ru Hg

Computed at

2023-03-19 03:41:53.713106

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: agm005494496).

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 agm005494496
data_agm005494496
_cell_length_a     4.60704
_cell_length_b     5.85376
_cell_length_c     5.91986
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       159.64987
_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 0.50000 0.61450 0.00000 1.00000
  Hg2 Hg 0.00000 0.84711 0.24943 1.00000
  Hg3 Hg 0.50000 0.15289 0.25057 1.00000
  Hg4 Hg 0.00000 0.38550 0.50000 1.00000
  Hg5 Hg 0.00000 0.84711 0.75057 1.00000
  Hg6 Hg 0.50000 0.15289 0.74943 1.00000
  Ru1 Ru 0.00000 0.32325 0.00000 1.00000
  Ru2 Ru 0.50000 0.67675 0.50000 1.00000
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