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LiNb(H3Ru)2

Alexandria ALEX

Alex-ID: agm007463281 · Space group: C2/c (#15)

Basic Information

Formula
LiNb(H3Ru)2
Alex-ID
agm007463281
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
160.55
ų
Cell a
5.8937
Å
Cell b
5.8937
Å
Cell c
4.7680
Å
α angle
82.24
°
β angle
82.24
°
γ angle
97.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNb(H3Ru)2
Li
2.00 · 10.0%
Nb
2.00 · 10.0%
H
12.00 · 60.0%
Ru
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1110
eV/atom
Formation energy
-0.1526
eV/atom
Corrected total energy
-102.9986
eV
Raw total energy
-102.9986
eV

Electronic Structure

Indirect band gap
0.3099
eV
Direct band gap
0.4622
eV
DOS at Fermi level
0.2869
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_420_spg15

Decomposition

Li2H6Ru NbH2 Li2H8Ru NbH3Ru2

Computed at

2024-10-22 08:56:13.274949

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: agm007463281).

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 agm007463281
data_agm007463281
_cell_length_a     5.89372
_cell_length_b     5.89372
_cell_length_c     4.76805
_cell_angle_alpha  82.24093
_cell_angle_beta   82.24093
_cell_angle_gamma  97.88609
_cell_volume       160.55282
_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 0.39362 0.60638 0.25000 1.00000
  Li2 Li 0.60638 0.39362 0.75000 1.00000
  Nb1 Nb 0.86046 0.13954 0.25000 1.00000
  Nb2 Nb 0.13954 0.86046 0.75000 1.00000
  H1 H 0.40036 0.89152 0.40797 1.00000
  H2 H 0.10848 0.59964 0.09203 1.00000
  H3 H 0.59964 0.10848 0.59203 1.00000
  H4 H 0.89152 0.40036 0.90797 1.00000
  H5 H 0.32137 0.27711 0.42846 1.00000
  H6 H 0.72289 0.67863 0.07154 1.00000
  H7 H 0.67863 0.72289 0.57154 1.00000
  H8 H 0.27711 0.32137 0.92846 1.00000
  H9 H 0.56868 0.24700 0.12917 1.00000
  H10 H 0.75300 0.43132 0.37083 1.00000
  H11 H 0.43132 0.75300 0.87083 1.00000
  H12 H 0.24700 0.56868 0.62917 1.00000
  Ru1 Ru 0.08091 0.30716 0.67783 1.00000
  Ru2 Ru 0.69284 0.91909 0.82217 1.00000
  Ru3 Ru 0.91909 0.69284 0.32217 1.00000
  Ru4 Ru 0.30716 0.08091 0.17783 1.00000
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