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Li3Sm2Ni12Ru

Alexandria ALEX

Alex-ID: agm004496643 · Space group: R-3m (#166)

Basic Information

Formula
Li3Sm2Ni12Ru
Alex-ID
agm004496643
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
260.69
ų
Cell a
11.9951
Å
Cell b
11.9951
Å
Cell c
11.9951
Å
α angle
24.49
°
β angle
24.49
°
γ angle
24.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Sm2Ni12Ru
Li
3.00 · 16.7%
Sm
2.00 · 11.1%
Ni
12.00 · 66.7%
Ru
1.00 · 5.6%

Energy & Stability

Energy above hull
0.3414
eV/atom
Formation energy
0.1293
eV/atom
Corrected total energy
-91.5437
eV
Raw total energy
-91.5437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.4448
Total magnetisation
3.8009
μB

Additional Information

Prototype ID

AB2C3D12_97_spg166

Decomposition

LiSmNi4 Li2Sm2Ni15 Ru LiNi

Computed at

2022-06-21 20:21:52.608367

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: agm004496643).

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 agm004496643
data_agm004496643
_cell_length_a     11.99507
_cell_length_b     11.99507
_cell_length_c     11.99507
_cell_angle_alpha  24.48698
_cell_angle_beta   24.48698
_cell_angle_gamma  24.48698
_cell_volume       260.68541
_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 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.64263 0.64263 0.64263 1.00000
  Sm2 Sm 0.35737 0.35737 0.35737 1.00000
  Ni1 Ni 0.39826 0.39826 0.87007 1.00000
  Ni2 Ni 0.89464 0.89464 0.38782 1.00000
  Ni3 Ni 0.38782 0.89464 0.89464 1.00000
  Ni4 Ni 0.87007 0.39826 0.39826 1.00000
  Ni5 Ni 0.89464 0.38782 0.89464 1.00000
  Ni6 Ni 0.39826 0.87007 0.39826 1.00000
  Ni7 Ni 0.60174 0.60174 0.12993 1.00000
  Ni8 Ni 0.10536 0.10536 0.61218 1.00000
  Ni9 Ni 0.61218 0.10536 0.10536 1.00000
  Ni10 Ni 0.12993 0.60174 0.60174 1.00000
  Ni11 Ni 0.10536 0.61218 0.10536 1.00000
  Ni12 Ni 0.60174 0.12993 0.60174 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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