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Li8Sn6Ru

Alexandria ALEX

Alex-ID: agm072011764 · Space group: R-3 (#148)

Basic Information

Formula
Li8Sn6Ru
Alex-ID
agm072011764
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
313.13
ų
Cell a
7.1506
Å
Cell b
7.1506
Å
Cell c
7.1506
Å
α angle
70.20
°
β angle
70.20
°
γ angle
70.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li8Sn6Ru
Li
8.00 · 53.3%
Sn
6.00 · 40.0%
Ru
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1178
eV/atom
Formation energy
-0.2319
eV/atom
Corrected total energy
-52.0817
eV
Raw total energy
-52.0817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1261
eV
DOS at Fermi level
7.7997
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_409_spg148

Decomposition

Li2Sn Li8Sn3 Sn7Ru3

Computed at

2024-10-06 16:28:45.860745

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: agm072011764).

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 agm072011764
data_agm072011764
_cell_length_a     7.15061
_cell_length_b     7.15061
_cell_length_c     7.15061
_cell_angle_alpha  70.19804
_cell_angle_beta   70.19804
_cell_angle_gamma  70.19804
_cell_volume       313.12597
_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 0.79108 0.79108 0.79108 1.00000
  Li2 Li 0.20892 0.20892 0.20892 1.00000
  Li3 Li 0.36025 0.56987 0.84975 1.00000
  Li4 Li 0.56987 0.84975 0.36025 1.00000
  Li5 Li 0.84975 0.36025 0.56987 1.00000
  Li6 Li 0.63975 0.43013 0.15025 1.00000
  Li7 Li 0.43013 0.15025 0.63975 1.00000
  Li8 Li 0.15025 0.63975 0.43013 1.00000
  Sn1 Sn 0.94748 0.61611 0.15712 1.00000
  Sn2 Sn 0.61611 0.15712 0.94748 1.00000
  Sn3 Sn 0.15712 0.94748 0.61611 1.00000
  Sn4 Sn 0.05252 0.38389 0.84288 1.00000
  Sn5 Sn 0.38389 0.84288 0.05252 1.00000
  Sn6 Sn 0.84288 0.05252 0.38389 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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