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LiH6Ru

Alexandria ALEX

Alex-ID: agm007361997 · Space group: C2/m (#12)

Basic Information

Formula
LiH6Ru
Alex-ID
agm007361997
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
62.77
ų
Cell a
2.7487
Å
Cell b
4.8511
Å
Cell c
5.5050
Å
α angle
117.22
°
β angle
104.10
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiH6Ru
Li
1.00 · 12.5%
H
6.00 · 75.0%
Ru
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1795
eV/atom
Formation energy
-0.0249
eV/atom
Corrected total energy
-30.8270
eV
Raw total energy
-30.8270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1064
eV
DOS at Fermi level
2.2847
Total magnetisation
0.5293
μB

Additional Information

Prototype ID

ABC6_25_spg2

Decomposition

H8Ru3 Li2H8Ru H2

Computed at

2025-06-26 08:46:45

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: agm007361997).

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 agm007361997
data_agm007361997
_cell_length_a     2.74872
_cell_length_b     4.85113
_cell_length_c     5.50503
_cell_angle_alpha  117.22430
_cell_angle_beta   104.09863
_cell_angle_gamma  90.03526
_cell_volume       62.77164
_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
  Li1 Li 0.50000 0.50000 0.00000 1.00000
  H1 H 0.15848 0.01751 0.32300 1.00000
  H2 H 0.90111 0.60312 0.79737 1.00000
  H3 H 0.38704 0.97374 0.76728 1.00000
  H4 H 0.09889 0.39688 0.20263 1.00000
  H5 H 0.84152 0.98249 0.67700 1.00000
  H6 H 0.61296 0.02626 0.23272 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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