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HEAS Data Platform · Materials Science Database

Li2Cu3Ni4

Alexandria ALEX

Alex-ID: agm005654230 · Space group: C2/m (#12)

Basic Information

Formula
Li2Cu3Ni4
Alex-ID
agm005654230
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
102.72
ų
Cell a
2.4978
Å
Cell b
6.9252
Å
Cell c
6.6844
Å
α angle
114.80
°
β angle
100.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Cu3Ni4
Li
2.00 · 22.2%
Cu
3.00 · 33.3%
Ni
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0401
eV/atom
Formation energy
0.0131
eV/atom
Corrected total energy
-39.3250
eV
Raw total energy
-39.3250
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
8.5104
Total magnetisation
0.3122
μB

Additional Information

Prototype ID

A2B3C4_775_spg12

Decomposition

Li5Ni6 LiNi7 Cu

Computed at

2023-06-27 09:01:43.108283

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: agm005654230).

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 agm005654230
data_agm005654230
_cell_length_a     2.49780
_cell_length_b     6.92519
_cell_length_c     6.68437
_cell_angle_alpha  114.79574
_cell_angle_beta   100.76836
_cell_angle_gamma  90.00000
_cell_volume       102.71768
_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 0.66267 0.00426 0.32533 1.00000
  Li2 Li 0.33733 0.99574 0.67467 1.00000
  Cu1 Cu 0.85164 0.33523 0.70329 1.00000
  Cu2 Cu 0.14836 0.66477 0.29671 1.00000
  Cu3 Cu 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.81669 0.66124 0.63339 1.00000
  Ni2 Ni 0.18331 0.33876 0.36661 1.00000
  Ni3 Ni 0.48163 0.66877 0.96325 1.00000
  Ni4 Ni 0.51837 0.33123 0.03675 1.00000
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