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H2RuCl6

Alexandria ALEX

Alex-ID: agm005685180 · Space group: C2/c (#15)

Basic Information

Formula
H2RuCl6
Alex-ID
agm005685180
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
516.61
ų
Cell a
6.0320
Å
Cell b
9.3192
Å
Cell c
9.3192
Å
α angle
81.34
°
β angle
93.06
°
γ angle
93.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H2RuCl6
H
4.00 · 22.2%
Ru
2.00 · 11.1%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-0.9008
eV/atom
Corrected total energy
-62.7711
eV
Raw total energy
-62.7711
eV

Electronic Structure

Indirect band gap
0.0146
eV
Direct band gap
0.0582
eV
DOS at Fermi level
8.2704
Total magnetisation
4.0062
μB

Additional Information

Prototype ID

AB2C6_1192_spg15

Decomposition

RuCl4 HCl

Computed at

2023-07-12 19:26:22.268444

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: agm005685180).

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 agm005685180
data_agm005685180
_cell_length_a     6.03203
_cell_length_b     9.31924
_cell_length_c     9.31924
_cell_angle_alpha  81.33823
_cell_angle_beta   93.05814
_cell_angle_gamma  93.05816
_cell_volume       516.61321
_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
  H1 H 0.22487 0.34595 0.39299 1.00000
  H2 H 0.27513 0.60701 0.65405 1.00000
  H3 H 0.77513 0.65405 0.60701 1.00000
  H4 H 0.72487 0.39299 0.34595 1.00000
  Ru1 Ru 0.25000 0.91954 0.08046 1.00000
  Ru2 Ru 0.75000 0.08046 0.91954 1.00000
  Cl1 Cl 0.39868 0.28004 0.45384 1.00000
  Cl2 Cl 0.10132 0.54616 0.71996 1.00000
  Cl3 Cl 0.60132 0.71996 0.54616 1.00000
  Cl4 Cl 0.89868 0.45384 0.28004 1.00000
  Cl5 Cl 0.87620 0.10469 0.69350 1.00000
  Cl6 Cl 0.62380 0.30650 0.89531 1.00000
  Cl7 Cl 0.12380 0.89531 0.30650 1.00000
  Cl8 Cl 0.37620 0.69350 0.10469 1.00000
  Cl9 Cl 0.09336 0.15807 0.02456 1.00000
  Cl10 Cl 0.40664 0.97544 0.84193 1.00000
  Cl11 Cl 0.90664 0.84193 0.97544 1.00000
  Cl12 Cl 0.59336 0.02456 0.15807 1.00000
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