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Li4Cu5Ni2

Alexandria ALEX

Alex-ID: agm005669283 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Li4Cu5Ni2
Alex-ID
agm005669283
Elements
3
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
276.63
ų
Cell a
2.5145
Å
Cell b
6.7506
Å
Cell c
16.2968
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Cu5Ni2
Li
8.00 · 36.4%
Cu
10.00 · 45.5%
Ni
4.00 · 18.2%

Energy & Stability

Energy above hull
0.0506
eV/atom
Formation energy
0.0106
eV/atom
Corrected total energy
-79.8123
eV
Raw total energy
-79.8123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
12.0942
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_764_spg55

Decomposition

LiCu2 Li5Ni6 Cu

Computed at

2023-06-22 01:43:18.531974

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: agm005669283).

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 agm005669283
data_agm005669283
_cell_length_a     2.51451
_cell_length_b     6.75061
_cell_length_c     16.29679
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       276.62908
_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 0.50000 0.30075 0.57469 1.00000
  Li2 Li 0.50000 0.69925 0.42531 1.00000
  Li3 Li 0.50000 0.80075 0.92531 1.00000
  Li4 Li 0.50000 0.19925 0.07469 1.00000
  Li5 Li 0.50000 0.42494 0.84531 1.00000
  Li6 Li 0.50000 0.57506 0.15469 1.00000
  Li7 Li 0.50000 0.92494 0.65469 1.00000
  Li8 Li 0.50000 0.07506 0.34531 1.00000
  Cu1 Cu 0.00000 0.50000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Cu3 Cu 0.00000 0.25272 0.21701 1.00000
  Cu4 Cu 0.00000 0.74728 0.78299 1.00000
  Cu5 Cu 0.00000 0.75272 0.28299 1.00000
  Cu6 Cu 0.00000 0.24728 0.71701 1.00000
  Cu7 Cu 0.00000 0.34493 0.43808 1.00000
  Cu8 Cu 0.00000 0.65507 0.56192 1.00000
  Cu9 Cu 0.00000 0.84493 0.06192 1.00000
  Cu10 Cu 0.00000 0.15507 0.93808 1.00000
  Ni1 Ni 0.50000 0.45198 0.31467 1.00000
  Ni2 Ni 0.50000 0.54802 0.68533 1.00000
  Ni3 Ni 0.50000 0.95198 0.18533 1.00000
  Ni4 Ni 0.50000 0.04802 0.81467 1.00000
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