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Li(H2Ru)3

Alexandria ALEX

Alex-ID: agm007322546 · Space group: R-3c (#167)

Basic Information

Formula
Li(H2Ru)3
Alex-ID
agm007322546
Elements
3
Sites
20
Space group
R-3c (#167)
Crystal system
trigonal
Volume
156.89
ų
Cell a
5.4126
Å
Cell b
5.4126
Å
Cell c
5.4126
Å
α angle
94.68
°
β angle
94.68
°
γ angle
94.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(H2Ru)3
Li
2.00 · 10.0%
H
12.00 · 60.0%
Ru
6.00 · 30.0%

Energy & Stability

Energy above hull
0.2339
eV/atom
Formation energy
0.0695
eV/atom
Corrected total energy
-96.9699
eV
Raw total energy
-96.9699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0198
eV
DOS at Fermi level
13.2786
Total magnetisation
3.2649
μB

Additional Information

Prototype ID

AB3C6_17_spg148

Decomposition

H8Ru3 Li2H8Ru Ru

Computed at

2024-03-21 07:07:08

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: agm007322546).

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 agm007322546
data_agm007322546
_cell_length_a     5.41261
_cell_length_b     5.41261
_cell_length_c     5.41261
_cell_angle_alpha  94.68257
_cell_angle_beta   94.68257
_cell_angle_gamma  94.68257
_cell_volume       156.88916
_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 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  H1 H 0.48655 0.17673 0.58606 1.00000
  H2 H 0.41394 0.51345 0.82327 1.00000
  H3 H 0.67673 0.98655 0.08606 1.00000
  H4 H 0.82327 0.41394 0.51345 1.00000
  H5 H 0.98655 0.08606 0.67673 1.00000
  H6 H 0.91394 0.32327 0.01345 1.00000
  H7 H 0.08606 0.67673 0.98655 1.00000
  H8 H 0.01345 0.91394 0.32327 1.00000
  H9 H 0.17673 0.58606 0.48655 1.00000
  H10 H 0.32327 0.01345 0.91394 1.00000
  H11 H 0.58606 0.48655 0.17673 1.00000
  H12 H 0.51345 0.82327 0.41394 1.00000
  Ru1 Ru 0.57374 0.25000 0.92626 1.00000
  Ru2 Ru 0.92626 0.57374 0.25000 1.00000
  Ru3 Ru 0.75000 0.07374 0.42626 1.00000
  Ru4 Ru 0.25000 0.92626 0.57374 1.00000
  Ru5 Ru 0.07374 0.42626 0.75000 1.00000
  Ru6 Ru 0.42626 0.75000 0.07374 1.00000
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