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Li3In2NiO6

Alexandria ALEX

Alex-ID: agm004624367 · Space group: C2/m (#12)

Basic Information

Formula
Li3In2NiO6
Alex-ID
agm004624367
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
125.38
ų
Cell a
5.4337
Å
Cell b
5.4337
Å
Cell c
5.2184
Å
α angle
98.93
°
β angle
98.93
°
γ angle
120.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3In2NiO6
Li
3.00 · 25.0%
In
2.00 · 16.7%
Ni
1.00 · 8.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0352
eV/atom
Formation energy
-1.7920
eV/atom
Corrected total energy
-68.3174
eV
Raw total energy
-61.9396
eV

Electronic Structure

Indirect band gap
0.2415
eV
Direct band gap
0.3706
eV
DOS at Fermi level
0.4476
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

LiNiO2 LiInO2

Computed at

2022-06-27 18:37:13.907355

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: agm004624367).

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 agm004624367
data_agm004624367
_cell_length_a     5.43375
_cell_length_b     5.43375
_cell_length_c     5.21837
_cell_angle_alpha  98.93280
_cell_angle_beta   98.93280
_cell_angle_gamma  120.97053
_cell_volume       125.37566
_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 0.14867 0.85133 0.50000 1.00000
  Li2 Li 0.85133 0.14867 0.50000 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  In1 In 0.32970 0.67030 0.00000 1.00000
  In2 In 0.67030 0.32970 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  O1 O 0.92038 0.60783 0.75836 1.00000
  O2 O 0.77257 0.77257 0.22212 1.00000
  O3 O 0.07962 0.39217 0.24164 1.00000
  O4 O 0.60783 0.92038 0.75836 1.00000
  O5 O 0.22743 0.22743 0.77788 1.00000
  O6 O 0.39217 0.07962 0.24164 1.00000
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