Navigation

HEAS Data Platform · Materials Science Database

Li5Cu6Ni

Alexandria ALEX

Alex-ID: agm006136111 · Space group: C2/m (#12)

Basic Information

Formula
Li5Cu6Ni
Alex-ID
agm006136111
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
147.76
ų
Cell a
8.6325
Å
Cell b
4.4796
Å
Cell c
4.4799
Å
α angle
60.00
°
β angle
85.02
°
γ angle
80.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Cu6Ni
Ni
1.00 · 8.3%
Cu
6.00 · 50.0%
Li
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0561
eV/atom
Formation energy
0.0170
eV/atom
Corrected total energy
-40.1085
eV
Raw total energy
-40.1085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0972
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_52_spg12

Decomposition

LiCu2 Li6Cu7 LiNi

Computed at

2023-08-30 10:16:31.492326

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: agm006136111).

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 agm006136111
data_agm006136111
_cell_length_a     8.63245
_cell_length_b     4.47960
_cell_length_c     4.47993
_cell_angle_alpha  60.00266
_cell_angle_beta   85.02383
_cell_angle_gamma  80.00826
_cell_volume       147.75734
_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
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.75404 0.75371 1.00000 1.00000
  Cu2 Cu 0.75438 0.08213 0.32789 1.00000
  Cu3 Cu 0.24562 0.58997 0.32790 1.00000
  Cu4 Cu 0.24562 0.91787 0.67211 1.00000
  Cu5 Cu 0.75438 0.41003 0.67210 1.00000
  Cu6 Cu 0.24596 0.24629 0.00000 1.00000
  Li1 Li 0.50000 0.16789 0.66422 1.00000
  Li2 Li 1.00000 0.66686 0.66628 1.00000
  Li3 Li 0.00000 0.33314 0.33372 1.00000
  Li4 Li 0.50000 0.50000 0.00000 1.00000
  Li5 Li 0.50000 0.83211 0.33578 1.00000
Get direct link