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KSnH6Ru

Alexandria ALEX

Alex-ID: agm007661350 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
KSnH6Ru
Alex-ID
agm007661350
Elements
4
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
110.42
ų
Cell a
4.6751
Å
Cell b
4.6751
Å
Cell c
5.5384
Å
α angle
88.51
°
β angle
88.51
°
γ angle
65.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSnH6Ru
K
1.00 · 11.1%
Sn
1.00 · 11.1%
H
6.00 · 66.7%
Ru
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0778
eV/atom
Formation energy
-0.1106
eV/atom
Corrected total energy
-34.8146
eV
Raw total energy
-34.8146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5331
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_149_spg1

Decomposition

KH9 K3H7Ru SnH2Ru Sn7Ru3

Computed at

2024-03-15 21:34:14.678474

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: agm007661350).

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 agm007661350
data_agm007661350
_cell_length_a     4.67514
_cell_length_b     4.67514
_cell_length_c     5.53837
_cell_angle_alpha  88.50956
_cell_angle_beta   88.50956
_cell_angle_gamma  65.86349
_cell_volume       110.41558
_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 0.00843 0.00843 0.95844 1.00000
  Sn1 Sn 0.71859 0.71859 0.42431 1.00000
  H1 H 0.49613 0.06959 0.72079 1.00000
  H2 H 0.12105 0.12105 0.50791 1.00000
  H3 H 0.48756 0.48756 0.27169 1.00000
  H4 H 0.25388 0.25388 0.22678 1.00000
  H5 H 0.51192 0.51192 0.67043 1.00000
  H6 H 0.06959 0.49613 0.72079 1.00000
  Ru1 Ru 0.32649 0.32649 0.49874 1.00000
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