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LiLa2(CuNi4)3

Alexandria ALEX

Alex-ID: agm004499962 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
LiLa2(CuNi4)3
Alex-ID
agm004499962
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
244.85
ų
Cell a
6.3003
Å
Cell b
6.3003
Å
Cell c
6.3003
Å
α angle
82.95
°
β angle
82.95
°
γ angle
82.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiLa2(CuNi4)3
Li
1.00 · 5.6%
La
2.00 · 11.1%
Cu
3.00 · 16.7%
Ni
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2523
eV/atom
Formation energy
0.0565
eV/atom
Corrected total energy
-92.6378
eV
Raw total energy
-92.6378
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.6248
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C3D12_103_spg166

Decomposition

LiCu2 Li2La2Ni15 LaNi5 Cu

Computed at

2022-06-20 13:17:04.114742

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: agm004499962).

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 agm004499962
data_agm004499962
_cell_length_a     6.30029
_cell_length_b     6.30029
_cell_length_c     6.30029
_cell_angle_alpha  82.95495
_cell_angle_beta   82.95495
_cell_angle_gamma  82.95495
_cell_volume       244.84566
_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 0.00000 0.00000 0.00000 1.00000
  La1 La 0.70235 0.70235 0.70235 1.00000
  La2 La 0.29765 0.29765 0.29765 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
  Cu3 Cu 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.40922 0.40922 0.86044 1.00000
  Ni2 Ni 0.80504 0.80504 0.27225 1.00000
  Ni3 Ni 0.27225 0.80504 0.80504 1.00000
  Ni4 Ni 0.86044 0.40922 0.40922 1.00000
  Ni5 Ni 0.80504 0.27225 0.80504 1.00000
  Ni6 Ni 0.40922 0.86044 0.40922 1.00000
  Ni7 Ni 0.59078 0.59078 0.13956 1.00000
  Ni8 Ni 0.19496 0.19496 0.72775 1.00000
  Ni9 Ni 0.72775 0.19496 0.19496 1.00000
  Ni10 Ni 0.13956 0.59078 0.59078 1.00000
  Ni11 Ni 0.19496 0.72775 0.19496 1.00000
  Ni12 Ni 0.59078 0.13956 0.59078 1.00000
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