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K2H5Ru

Alexandria ALEX

Alex-ID: agm006016328 · Space group: Immm (#71)

Basic Information

Formula
K2H5Ru
Alex-ID
agm006016328
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
111.32
ų
Cell a
3.5202
Å
Cell b
5.9252
Å
Cell c
6.3529
Å
α angle
117.80
°
β angle
106.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2H5Ru
K
2.00 · 25.0%
H
5.00 · 62.5%
Ru
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2223
eV/atom
Formation energy
-0.1031
eV/atom
Corrected total energy
-28.5039
eV
Raw total energy
-28.5039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
3.9267
Total magnetisation
1.0001
μB

Additional Information

Prototype ID

AB2C5_159_spg71

Decomposition

H8Ru3 K3H7Ru Ru

Computed at

2023-07-10 09:43:48.729570

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: agm006016328).

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 agm006016328
data_agm006016328
_cell_length_a     3.52015
_cell_length_b     5.92524
_cell_length_c     6.35290
_cell_angle_alpha  117.79705
_cell_angle_beta   106.08429
_cell_angle_gamma  89.99999
_cell_volume       111.31947
_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 0.66169 0.66169 0.32338 1.00000
  K2 K 0.33831 0.33831 0.67662 1.00000
  H1 H 0.88520 0.68377 0.77039 1.00000
  H2 H 0.11480 0.31623 0.22961 1.00000
  H3 H 0.11480 0.91338 0.22961 1.00000
  H4 H 0.50000 0.00000 0.00000 1.00000
  H5 H 0.88520 0.08662 0.77039 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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