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Li(La3Ni)2

Alexandria ALEX

Alex-ID: agm005803247 · Space group: Immm (#71)

Basic Information

Formula
Li(La3Ni)2
Alex-ID
agm005803247
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
527.86
ų
Cell a
8.8289
Å
Cell b
8.8289
Å
Cell c
8.8289
Å
α angle
106.44
°
β angle
108.83
°
γ angle
113.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(La3Ni)2
Li
2.00 · 11.1%
La
12.00 · 66.7%
Ni
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0499
eV/atom
Formation energy
-0.1434
eV/atom
Corrected total energy
-88.6736
eV
Raw total energy
-88.6736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
18.7682
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

La3Ni4 Li La

Computed at

2023-07-08 16:03:47.838137

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: agm005803247).

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 agm005803247
data_agm005803247
_cell_length_a     8.82894
_cell_length_b     8.82894
_cell_length_c     8.82894
_cell_angle_alpha  106.43989
_cell_angle_beta   108.82663
_cell_angle_gamma  113.22138
_cell_volume       527.86249
_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 0.50000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  La1 La 0.52877 0.70483 0.82394 1.00000
  La2 La 0.47123 0.29517 0.17606 1.00000
  La3 La 0.11911 0.29517 0.82394 1.00000
  La4 La 0.88089 0.70483 0.17606 1.00000
  La5 La 0.79940 0.77601 0.57540 1.00000
  La6 La 0.20060 0.22399 0.42460 1.00000
  La7 La 0.20060 0.77601 0.97661 1.00000
  La8 La 0.79940 0.22399 0.02339 1.00000
  La9 La 0.68889 0.36453 0.67564 1.00000
  La10 La 0.31111 0.63547 0.32436 1.00000
  La11 La 0.31111 0.98675 0.67564 1.00000
  La12 La 0.68889 0.01325 0.32436 1.00000
  Ni1 Ni 0.50000 0.37324 0.87324 1.00000
  Ni2 Ni 0.50000 0.62676 0.12676 1.00000
  Ni3 Ni 0.65770 1.00000 0.65770 1.00000
  Ni4 Ni 0.34230 0.00000 0.34230 1.00000
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