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Li2(CuNi)5

Alexandria ALEX

Alex-ID: agm005648392 · Space group: C2/m (#12)

Basic Information

Formula
Li2(CuNi)5
Alex-ID
agm005648392
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
136.66
ų
Cell a
2.4991
Å
Cell b
6.7242
Å
Cell c
10.6875
Å
α angle
126.10
°
β angle
83.29
°
γ angle
79.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2(CuNi)5
Li
2.00 · 16.7%
Cu
5.00 · 41.7%
Ni
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0520
eV/atom
Formation energy
0.0315
eV/atom
Corrected total energy
-53.1691
eV
Raw total energy
-53.1691
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
8.8952
Total magnetisation
0.0308
μB

Additional Information

Prototype ID

A2B5C5_162_spg2

Decomposition

Li5Ni6 LiNi7 Cu

Computed at

2023-06-19 02:46:08.357143

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: agm005648392).

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 agm005648392
data_agm005648392
_cell_length_a     2.49912
_cell_length_b     6.72416
_cell_length_c     10.68751
_cell_angle_alpha  126.10473
_cell_angle_beta   83.28575
_cell_angle_gamma  79.29039
_cell_volume       136.65505
_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 0.02775 0.19439 0.75011 1.00000
  Li2 Li 0.97225 0.80561 0.24989 1.00000
  Cu1 Cu 0.83797 0.82711 0.49695 1.00000
  Cu2 Cu 0.35368 0.53888 0.75377 1.00000
  Cu3 Cu 0.64632 0.46112 0.24623 1.00000
  Cu4 Cu 0.16203 0.17289 0.50305 1.00000
  Cu5 Cu 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.33204 0.33719 0.99874 1.00000
  Ni3 Ni 0.30439 0.13899 0.25223 1.00000
  Ni4 Ni 0.69561 0.86101 0.74777 1.00000
  Ni5 Ni 0.66796 0.66281 0.00126 1.00000
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