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Li5Ru

Alexandria ALEX

Alex-ID: agm005444423 · Space group: Amm2 (#38)

Basic Information

Formula
Li5Ru
Alex-ID
agm005444423
Elements
2
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
93.19
ų
Cell a
7.9064
Å
Cell b
7.9064
Å
Cell c
4.6382
Å
α angle
90.00
°
β angle
90.00
°
γ angle
161.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Ru
Li
5.00 · 83.3%
Ru
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1093
eV/atom
Formation energy
0.1093
eV/atom
Corrected total energy
-18.1891
eV
Raw total energy
-18.1891
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3034
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_1_spg38

Decomposition

Ru Li

Computed at

2023-03-21 09:56:14.135051

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: agm005444423).

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 agm005444423
data_agm005444423
_cell_length_a     7.90638
_cell_length_b     7.90638
_cell_length_c     4.63821
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  161.25063
_cell_volume       93.19465
_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 0.01859 0.98141 0.00000 1.00000
  Li2 Li 0.33976 0.66024 0.00000 1.00000
  Li3 Li 0.66269 0.33731 0.00000 1.00000
  Li4 Li 0.45091 0.54909 0.50000 1.00000
  Li5 Li 0.75597 0.24403 0.50000 1.00000
  Ru1 Ru 0.10541 0.89459 0.50000 1.00000
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