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LiNi2IrO5

Alexandria ALEX

Alex-ID: agm005177797 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
LiNi2IrO5
Alex-ID
agm005177797
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
106.60
ų
Cell a
3.7150
Å
Cell b
5.4800
Å
Cell c
6.1950
Å
α angle
116.25
°
β angle
107.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNi2IrO5
Li
1.00 · 11.1%
Ni
2.00 · 22.2%
Ir
1.00 · 11.1%
O
5.00 · 55.6%

Energy & Stability

Energy above hull
0.4920
eV/atom
Formation energy
-0.7748
eV/atom
Corrected total energy
-54.1069
eV
Raw total energy
-46.2674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
5.1216
Total magnetisation
2.9009
μB

Additional Information

Prototype ID

ABC2D5_40_spg71

Decomposition

Li4Ni3IrO8 NiIr3O8 NiO

Computed at

2023-01-09 14:40:54.406906

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: agm005177797).

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 agm005177797
data_agm005177797
_cell_length_a     3.71497
_cell_length_b     5.47998
_cell_length_c     6.19503
_cell_angle_alpha  116.25000
_cell_angle_beta   107.44767
_cell_angle_gamma  90.00000
_cell_volume       106.60376
_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 0.00000 1.00000
  Ni1 Ni 0.23388 0.23388 0.46776 1.00000
  Ni2 Ni 0.76612 0.76612 0.53224 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  O1 O 0.64422 0.90979 0.28844 1.00000
  O2 O 0.35578 0.09021 0.71156 1.00000
  O3 O 0.35578 0.62135 0.71156 1.00000
  O4 O 0.64422 0.37865 0.28844 1.00000
  O5 O 0.00000 0.00000 0.00000 1.00000
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