Navigation

HEAS Data Platform · Materials Science Database

LiCu3Ni

Alexandria ALEX

Alex-ID: agm003705692 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
LiCu3Ni
Alex-ID
agm003705692
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
251.92
ų
Cell a
4.9021
Å
Cell b
6.4782
Å
Cell c
9.3436
Å
α angle
90.00
°
β angle
121.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCu3Ni
Li
4.00 · 20.0%
Cu
12.00 · 60.0%
Ni
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0852
eV/atom
Formation energy
0.0621
eV/atom
Corrected total energy
-79.4689
eV
Raw total energy
-79.4689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1183
eV
DOS at Fermi level
6.0479
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6417_spg62

Decomposition

LiCu2 Li5Ni6 Cu

Computed at

2022-04-30 13:30:22.044462

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: agm003705692).

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 agm003705692
data_agm003705692
_cell_length_a     4.90210
_cell_length_b     6.47816
_cell_length_c     9.34357
_cell_angle_alpha  90.00000
_cell_angle_beta   121.89611
_cell_angle_gamma  90.00000
_cell_volume       251.91740
_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 0.34378 0.47011 0.09356 1.00000
  Li2 Li 0.15622 0.97011 0.40644 1.00000
  Li3 Li 0.65622 0.52989 0.90644 1.00000
  Li4 Li 0.84378 0.02989 0.59356 1.00000
  Cu1 Cu 0.09477 0.65961 0.58385 1.00000
  Cu2 Cu 0.40523 0.15961 0.91615 1.00000
  Cu3 Cu 0.90523 0.34039 0.41615 1.00000
  Cu4 Cu 0.59477 0.84039 0.08385 1.00000
  Cu5 Cu 0.92886 0.15988 0.91663 1.00000
  Cu6 Cu 0.57114 0.65988 0.58337 1.00000
  Cu7 Cu 0.07114 0.84012 0.08337 1.00000
  Cu8 Cu 0.42886 0.34012 0.41663 1.00000
  Cu9 Cu 0.58025 0.73496 0.33038 1.00000
  Cu10 Cu 0.91975 0.23496 0.16962 1.00000
  Cu11 Cu 0.41975 0.26504 0.66962 1.00000
  Cu12 Cu 0.08025 0.76504 0.83038 1.00000
  Ni1 Ni 0.03412 0.61247 0.28395 1.00000
  Ni2 Ni 0.46588 0.11247 0.21605 1.00000
  Ni3 Ni 0.96588 0.38753 0.71605 1.00000
  Ni4 Ni 0.53412 0.88753 0.78395 1.00000
Get direct link