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Li2H8Ru3

Alexandria ALEX

Alex-ID: agm006367657 · Space group: C2/m (#12)

Basic Information

Formula
Li2H8Ru3
Alex-ID
agm006367657
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
108.13
ų
Cell a
5.2238
Å
Cell b
5.2238
Å
Cell c
4.7167
Å
α angle
75.32
°
β angle
75.32
°
γ angle
61.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2H8Ru3
Li
2.00 · 15.4%
H
8.00 · 61.5%
Ru
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1308
eV/atom
Formation energy
-0.1179
eV/atom
Corrected total energy
-59.1059
eV
Raw total energy
-59.1059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0787
eV
DOS at Fermi level
4.8243
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

A2B3C8_9_spg12

Decomposition

Li2H8Ru Ru

Computed at

2024-02-25 00:31:47

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: agm006367657).

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 agm006367657
data_agm006367657
_cell_length_a     5.22380
_cell_length_b     5.22380
_cell_length_c     4.71667
_cell_angle_alpha  75.32418
_cell_angle_beta   75.32418
_cell_angle_gamma  61.54322
_cell_volume       108.12688
_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 0.70104 0.70104 0.84652 1.00000
  Li2 Li 0.29896 0.29896 0.15348 1.00000
  H1 H 0.37375 0.37375 0.48970 1.00000
  H2 H 0.62625 0.62625 0.51030 1.00000
  H3 H 0.88093 0.88093 0.39356 1.00000
  H4 H 0.11907 0.11907 0.60644 1.00000
  H5 H 0.34165 0.87624 0.11519 1.00000
  H6 H 0.87624 0.34165 0.11519 1.00000
  H7 H 0.12376 0.65835 0.88481 1.00000
  H8 H 0.65835 0.12376 0.88481 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.74859 0.25141 0.50000 1.00000
  Ru3 Ru 0.25141 0.74859 0.50000 1.00000
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