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Sr2Li3SiNi12

Alexandria ALEX

Alex-ID: agm004496151 · Space group: R-3m (#166)

Basic Information

Formula
Sr2Li3SiNi12
Alex-ID
agm004496151
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
265.90
ų
Cell a
9.3548
Å
Cell b
9.3548
Å
Cell c
9.3548
Å
α angle
37.02
°
β angle
37.02
°
γ angle
37.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Li3SiNi12
Sr
2.00 · 11.1%
Li
3.00 · 16.7%
Si
1.00 · 5.6%
Ni
12.00 · 66.7%

Energy & Stability

Energy above hull
0.3389
eV/atom
Formation energy
0.1825
eV/atom
Corrected total energy
-80.6660
eV
Raw total energy
-80.6660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.5431
Total magnetisation
1.7420
μB

Additional Information

Prototype ID

AB2C3D12_96_spg166

Decomposition

Li5Ni6 Li6Si7Ni16 Sr2Li2Ni15 Sr2Ni3

Computed at

2022-06-21 15:38:05.483286

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: agm004496151).

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 agm004496151
data_agm004496151
_cell_length_a     9.35482
_cell_length_b     9.35482
_cell_length_c     9.35482
_cell_angle_alpha  37.01791
_cell_angle_beta   37.01791
_cell_angle_gamma  37.01791
_cell_volume       265.90221
_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
  Sr1 Sr 0.65223 0.65223 0.65223 1.00000
  Sr2 Sr 0.34777 0.34777 0.34777 1.00000
  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
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.41761 0.41761 0.81192 1.00000
  Ni2 Ni 0.93580 0.93580 0.34361 1.00000
  Ni3 Ni 0.34361 0.93580 0.93580 1.00000
  Ni4 Ni 0.81192 0.41761 0.41761 1.00000
  Ni5 Ni 0.93580 0.34361 0.93580 1.00000
  Ni6 Ni 0.41761 0.81192 0.41761 1.00000
  Ni7 Ni 0.58239 0.58239 0.18808 1.00000
  Ni8 Ni 0.06420 0.06420 0.65639 1.00000
  Ni9 Ni 0.65639 0.06420 0.06420 1.00000
  Ni10 Ni 0.18808 0.58239 0.58239 1.00000
  Ni11 Ni 0.06420 0.65639 0.06420 1.00000
  Ni12 Ni 0.58239 0.18808 0.58239 1.00000
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