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Hg2RuF6

Alexandria ALEX

Alex-ID: agm017018479 · Space group: P2_1/c (#14)

Basic Information

Formula
Hg2RuF6
Alex-ID
agm017018479
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
342.62
ų
Cell a
5.8797
Å
Cell b
8.3031
Å
Cell c
8.9732
Å
α angle
90.00
°
β angle
128.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2RuF6
Hg
4.00 · 22.2%
Ru
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8066
eV/atom
Corrected total energy
-69.5611
eV
Raw total energy
-69.5611
eV

Electronic Structure

Indirect band gap
0.1655
eV
Direct band gap
0.1827
eV
DOS at Fermi level
4.2330
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C6_7_spg14

Decomposition

Hg2RuF6

Computed at

2024-12-10 20:21:28

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: agm017018479).

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 agm017018479
data_agm017018479
_cell_length_a     5.87973
_cell_length_b     8.30306
_cell_length_c     8.97316
_cell_angle_alpha  90.00000
_cell_angle_beta   128.54444
_cell_angle_gamma  90.00000
_cell_volume       342.62294
_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 0.76813 0.54297 0.83240 1.00000
  Hg2 Hg 0.23187 0.04297 0.66760 1.00000
  Hg3 Hg 0.76813 0.95703 0.33240 1.00000
  Hg4 Hg 0.23187 0.45703 0.16760 1.00000
  Ru1 Ru 0.00000 0.50000 0.50000 1.00000
  Ru2 Ru 0.00000 0.00000 0.00000 1.00000
  F1 F 0.29971 0.13968 0.20941 1.00000
  F2 F 0.97355 0.14152 0.82269 1.00000
  F3 F 0.66427 0.39211 0.45860 1.00000
  F4 F 0.33573 0.89211 0.04140 1.00000
  F5 F 0.02645 0.64152 0.67731 1.00000
  F6 F 0.70029 0.63968 0.29059 1.00000
  F7 F 0.70029 0.86032 0.79059 1.00000
  F8 F 0.02645 0.85848 0.17731 1.00000
  F9 F 0.33573 0.60789 0.54140 1.00000
  F10 F 0.66427 0.10789 0.95860 1.00000
  F11 F 0.97355 0.35848 0.32269 1.00000
  F12 F 0.29971 0.36032 0.70941 1.00000
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