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LiIn2Ni9

Alexandria ALEX

Alex-ID: agm003538696 · Space group: R-3m (#166)

Basic Information

Formula
LiIn2Ni9
Alex-ID
agm003538696
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
160.33
ų
Cell a
4.8331
Å
Cell b
4.8331
Å
Cell c
8.4027
Å
α angle
73.29
°
β angle
73.29
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiIn2Ni9
Li
1.00 · 8.3%
In
2.00 · 16.7%
Ni
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0990
eV/atom
Formation energy
0.0202
eV/atom
Corrected total energy
-59.2652
eV
Raw total energy
-59.2652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
14.8405
Total magnetisation
3.7588
μB

Additional Information

Prototype ID

AB2C9_0_spg166

Decomposition

LiInNi4 InNi Ni

Computed at

2022-03-18 22:58:35.826740

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: agm003538696).

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 agm003538696
data_agm003538696
_cell_length_a     4.83308
_cell_length_b     4.83308
_cell_length_c     8.40268
_cell_angle_alpha  73.28616
_cell_angle_beta   73.28616
_cell_angle_gamma  60.00000
_cell_volume       160.33339
_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
  In1 In 0.86407 0.86407 0.40778 1.00000
  In2 In 0.13593 0.13593 0.59222 1.00000
  Ni1 Ni 0.66632 0.66632 0.00103 1.00000
  Ni2 Ni 0.33368 0.33368 0.99897 1.00000
  Ni3 Ni 0.50000 0.50000 0.50000 1.00000
  Ni4 Ni 0.41608 0.41608 0.24821 1.00000
  Ni5 Ni 0.91963 0.41608 0.24821 1.00000
  Ni6 Ni 0.41608 0.91963 0.24821 1.00000
  Ni7 Ni 0.58392 0.58392 0.75179 1.00000
  Ni8 Ni 0.58392 0.08037 0.75179 1.00000
  Ni9 Ni 0.08037 0.58392 0.75179 1.00000
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