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K2H6Ru

Alexandria ALEX

Alex-ID: agm005652676 · Space group: Cmcm (#63)

Basic Information

Formula
K2H6Ru
Alex-ID
agm005652676
Elements
3
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
200.98
ų
Cell a
6.0674
Å
Cell b
6.0674
Å
Cell c
6.3943
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2H6Ru
K
4.00 · 22.2%
H
12.00 · 66.7%
Ru
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0739
eV/atom
Formation energy
-0.2162
eV/atom
Corrected total energy
-65.7289
eV
Raw total energy
-65.7289
eV

Electronic Structure

Indirect band gap
0.5937
eV
Direct band gap
0.7580
eV
DOS at Fermi level
-0.0646
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2556_spg63

Decomposition

H8Ru3 K3H7Ru H2

Computed at

2023-07-12 19:13:13.684760

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: agm005652676).

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 agm005652676
data_agm005652676
_cell_length_a     6.06738
_cell_length_b     6.06738
_cell_length_c     6.39432
_cell_angle_alpha  89.99597
_cell_angle_beta   89.99597
_cell_angle_gamma  121.37138
_cell_volume       200.98217
_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
  K1 K 0.33962 0.65992 0.00010 1.00000
  K2 K 0.34008 0.66038 0.49990 1.00000
  K3 K 0.66038 0.34008 0.99990 1.00000
  K4 K 0.65992 0.33962 0.50010 1.00000
  H1 H 0.71535 0.75861 0.24955 1.00000
  H2 H 0.24139 0.28465 0.25045 1.00000
  H3 H 0.28465 0.24139 0.75045 1.00000
  H4 H 0.75861 0.71535 0.74955 1.00000
  H5 H 0.99272 0.66987 0.25043 1.00000
  H6 H 0.33013 0.00728 0.24957 1.00000
  H7 H 0.00727 0.33013 0.74957 1.00000
  H8 H 0.66987 0.99273 0.75043 1.00000
  H9 H 0.08240 0.91971 0.54193 1.00000
  H10 H 0.08029 0.91760 0.95807 1.00000
  H11 H 0.91760 0.08029 0.45807 1.00000
  H12 H 0.91971 0.08240 0.04193 1.00000
  Ru1 Ru 0.03368 0.96632 0.25000 1.00000
  Ru2 Ru 0.96632 0.03368 0.75000 1.00000
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