Li6Si7Ni16

Alexandria ALEX

Alex-ID: agm090520897 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula

Li6Si7Ni16

Alex-ID

agm090520897

Elements

Sites

Space group

Fm-3m (#225)

Crystal system

cubic

Volume

349.73

Å³

Cell a

7.9083

Cell b

7.9083

Cell c

7.9083

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li6Si7Ni16

6.00 · 20.7%

7.00 · 24.1%

16.00 · 55.2%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.4906

eV/atom

Corrected total energy

-156.2145

Raw total energy

-156.2144

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

10.9896

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A6B7C16_0_spg225

Decomposition

Li6Si7Ni16

Computed at

2025-03-16 07:00:23

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: agm090520897).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm090520897
data_agm090520897
_cell_length_a     7.90830
_cell_length_b     7.90830
_cell_length_c     7.90830
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       349.73142
_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 0.70622 0.70622 0.29378 1.00000
  Li2 Li 0.29378 0.29378 0.70622 1.00000
  Li3 Li 0.29378 0.70622 0.70622 1.00000
  Li4 Li 0.70622 0.29378 0.29378 1.00000
  Li5 Li 0.70622 0.29378 0.70622 1.00000
  Li6 Li 0.29378 0.70622 0.29378 1.00000
  Si1 Si 0.00000 0.50000 0.50000 1.00000
  Si2 Si 0.00000 0.50000 0.00000 1.00000
  Si3 Si 0.50000 0.00000 0.00000 1.00000
  Si4 Si 0.50000 0.00000 0.50000 1.00000
  Si5 Si 0.00000 0.00000 0.50000 1.00000
  Si6 Si 0.50000 0.50000 0.00000 1.00000
  Si7 Si 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.66856 0.66856 0.66856 1.00000
  Ni2 Ni 0.33144 0.33144 0.33144 1.00000
  Ni3 Ni 0.00569 0.33144 0.33144 1.00000
  Ni4 Ni 0.99431 0.66856 0.66856 1.00000
  Ni5 Ni 0.66856 0.66856 0.99431 1.00000
  Ni6 Ni 0.33144 0.33144 0.00569 1.00000
  Ni7 Ni 0.33144 0.00569 0.33144 1.00000
  Ni8 Ni 0.66856 0.99431 0.66856 1.00000
  Ni9 Ni 0.88207 0.88207 0.35378 1.00000
  Ni10 Ni 0.11793 0.11793 0.64622 1.00000
  Ni11 Ni 0.11793 0.64622 0.11793 1.00000
  Ni12 Ni 0.88207 0.35378 0.88207 1.00000
  Ni13 Ni 0.88207 0.88207 0.88207 1.00000
  Ni14 Ni 0.11793 0.11793 0.11793 1.00000
  Ni15 Ni 0.64622 0.11793 0.11793 1.00000
  Ni16 Ni 0.35378 0.88207 0.88207 1.00000

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