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Li2Ru

Alexandria ALEX

Alex-ID: agm005482245 · Space group: Cmcm (#63)

Basic Information

Formula
Li2Ru
Alex-ID
agm005482245
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
89.06
ų
Cell a
7.8222
Å
Cell b
7.8222
Å
Cell c
4.3226
Å
α angle
90.00
°
β angle
90.00
°
γ angle
160.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ru
Li
4.00 · 66.7%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1140
eV/atom
Formation energy
0.1140
eV/atom
Corrected total energy
-25.5228
eV
Raw total energy
-25.5228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
4.3300
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_60_spg63

Decomposition

Ru Li

Computed at

2023-03-21 09:34:39.083916

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: agm005482245).

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 agm005482245
data_agm005482245
_cell_length_a     7.82220
_cell_length_b     7.82220
_cell_length_c     4.32263
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  160.32350
_cell_volume       89.05564
_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 0.62192 0.37808 0.75000 1.00000
  Li2 Li 0.93400 0.06600 0.75000 1.00000
  Li3 Li 0.06600 0.93400 0.25000 1.00000
  Li4 Li 0.37808 0.62192 0.25000 1.00000
  Ru1 Ru 0.27266 0.72734 0.75000 1.00000
  Ru2 Ru 0.72734 0.27266 0.25000 1.00000
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