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Li6Ga2Ru

Alexandria ALEX

Alex-ID: agm005672541 · Space group: C2/m (#12)

Basic Information

Formula
Li6Ga2Ru
Alex-ID
agm005672541
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
138.24
ų
Cell a
4.0011
Å
Cell b
5.6391
Å
Cell c
6.9124
Å
α angle
111.19
°
β angle
106.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6Ga2Ru
Li
6.00 · 66.7%
Ga
2.00 · 22.2%
Ru
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0353
eV/atom
Formation energy
-0.1635
eV/atom
Corrected total energy
-28.2886
eV
Raw total energy
-28.2886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
3.1830
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_734_spg12

Decomposition

Li5Ga2 Li4Ga Ru

Computed at

2023-07-08 12:54:27.140010

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: agm005672541).

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 agm005672541
data_agm005672541
_cell_length_a     4.00114
_cell_length_b     5.63911
_cell_length_c     6.91237
_cell_angle_alpha  111.18662
_cell_angle_beta   106.82319
_cell_angle_gamma  90.00000
_cell_volume       138.23823
_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 0.40242 0.85432 0.80484 1.00000
  Li2 Li 0.59758 0.14568 0.19516 1.00000
  Li3 Li 0.70712 0.82529 0.41424 1.00000
  Li4 Li 0.15572 0.47629 0.31144 1.00000
  Li5 Li 0.29288 0.17471 0.58576 1.00000
  Li6 Li 0.84428 0.52371 0.68856 1.00000
  Ga1 Ga 0.94486 0.19111 0.88972 1.00000
  Ga2 Ga 0.05514 0.80889 0.11028 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
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