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Na2LiH5Ru

Alexandria ALEX

Alex-ID: agm005178105 · Space group: Immm (#71)

Basic Information

Formula
Na2LiH5Ru
Alex-ID
agm005178105
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
93.34
ų
Cell a
3.4759
Å
Cell b
5.0434
Å
Cell c
6.1422
Å
α angle
114.24
°
β angle
106.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2LiH5Ru
Na
2.00 · 22.2%
Li
1.00 · 11.1%
H
5.00 · 55.6%
Ru
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1052
eV/atom
Formation energy
-0.2780
eV/atom
Corrected total energy
-32.5286
eV
Raw total energy
-32.5286
eV

Electronic Structure

Indirect band gap
0.5528
eV
Direct band gap
1.1998
eV
DOS at Fermi level
-0.0884
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_208_spg71

Decomposition

Na4H6Ru Na3H7Ru Li4H6Ru Ru

Computed at

2023-01-07 21:07:05.085961

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: agm005178105).

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 agm005178105
data_agm005178105
_cell_length_a     3.47593
_cell_length_b     5.04343
_cell_length_c     6.14217
_cell_angle_alpha  114.23986
_cell_angle_beta   106.43673
_cell_angle_gamma  90.00000
_cell_volume       93.33582
_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
  Na1 Na 0.21644 0.21644 0.43289 1.00000
  Na2 Na 0.78356 0.78356 0.56711 1.00000
  Li1 Li 0.00000 0.50000 0.00000 1.00000
  H1 H 0.61128 0.86263 0.22256 1.00000
  H2 H 0.38872 0.13737 0.77744 1.00000
  H3 H 0.38872 0.64007 0.77744 1.00000
  H4 H 0.61128 0.35993 0.22256 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.00000 0.00000 1.00000
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