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Li2Ni6B

Alexandria ALEX

Alex-ID: agm005777917 · Space group: Fm-3m (#225)

Basic Information

Formula
Li2Ni6B
Alex-ID
agm005777917
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
97.62
ų
Cell a
5.1688
Å
Cell b
5.1688
Å
Cell c
5.1687
Å
α angle
59.99
°
β angle
59.99
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ni6B
Li
2.00 · 22.2%
Ni
6.00 · 66.7%
B
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0521
eV/atom
Formation energy
-0.1055
eV/atom
Corrected total energy
-46.1582
eV
Raw total energy
-46.1582
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
8.9738
Total magnetisation
1.3196
μB

Additional Information

Prototype ID

AB2C6_545_spg225

Decomposition

Li5Ni6 LiNi7 Li3(Ni10B3)2

Computed at

2023-07-12 20:25:52.895738

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: agm005777917).

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 agm005777917
data_agm005777917
_cell_length_a     5.16881
_cell_length_b     5.16881
_cell_length_c     5.16871
_cell_angle_alpha  59.98630
_cell_angle_beta   59.98631
_cell_angle_gamma  59.99278
_cell_volume       97.61911
_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 0.24999 0.24999 0.24983 1.00000
  Li2 Li 0.75001 0.75001 0.75017 1.00000
  Ni1 Ni 0.23642 0.23642 0.76321 1.00000
  Ni2 Ni 0.23655 0.76367 0.23632 1.00000
  Ni3 Ni 0.76345 0.23633 0.76368 1.00000
  Ni4 Ni 0.76367 0.23655 0.23632 1.00000
  Ni5 Ni 0.23633 0.76345 0.76368 1.00000
  Ni6 Ni 0.76358 0.76358 0.23679 1.00000
  B1 B 0.50000 0.50000 0.50000 1.00000
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