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HEAS Data Platform · Materials Science Database

Li6Cu2Ni

Alexandria ALEX

Alex-ID: agm005673764 · Space group: C2/m (#12)

Basic Information

Formula
Li6Cu2Ni
Alex-ID
agm005673764
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
127.49
ų
Cell a
2.7257
Å
Cell b
6.9707
Å
Cell c
7.6384
Å
α angle
62.85
°
β angle
85.82
°
γ angle
80.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6Cu2Ni
Li
6.00 · 66.7%
Cu
2.00 · 22.2%
Ni
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0659
eV/atom
Formation energy
0.0376
eV/atom
Corrected total energy
-25.2487
eV
Raw total energy
-25.2487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0378
eV
DOS at Fermi level
3.7571
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_733_spg12

Decomposition

Li4Cu3 Li LiNi

Computed at

2023-07-08 13:07:55.077739

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: agm005673764).

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 agm005673764
data_agm005673764
_cell_length_a     2.72569
_cell_length_b     6.97072
_cell_length_c     7.63837
_cell_angle_alpha  62.85161
_cell_angle_beta   85.82445
_cell_angle_gamma  80.81789
_cell_volume       127.48503
_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 0.16264 0.84805 0.65477 1.00000
  Li2 Li 0.83736 0.15195 0.34523 1.00000
  Li3 Li 0.35692 0.30491 1.00000 1.00000
  Li4 Li 0.16264 0.50282 0.34523 1.00000
  Li5 Li 0.83736 0.49718 0.65477 1.00000
  Li6 Li 0.64308 0.69509 0.00000 1.00000
  Cu1 Cu 0.50000 0.84812 0.30375 1.00000
  Cu2 Cu 0.50000 0.15188 0.69625 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
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