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Li2IrO3

Alexandria ALEX

Alex-ID: agm005690308 · Space group: C2/m (#12)

Basic Information

Formula
Li2IrO3
Alex-ID
agm005690308
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
113.50
ų
Cell a
3.1129
Å
Cell b
6.0231
Å
Cell c
6.6289
Å
α angle
108.36
°
β angle
90.00
°
γ angle
104.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2IrO3
Li
4.00 · 33.3%
Ir
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0826
eV/atom
Formation energy
-1.6567
eV/atom
Corrected total energy
-75.0064
eV
Raw total energy
-70.7926
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1413
eV
DOS at Fermi level
7.2186
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_65_spg12

Decomposition

Li2IrO3

Computed at

2023-08-22 07:48:51.881301

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: agm005690308).

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 agm005690308
data_agm005690308
_cell_length_a     3.11289
_cell_length_b     6.02307
_cell_length_c     6.62888
_cell_angle_alpha  108.36044
_cell_angle_beta   89.99997
_cell_angle_gamma  104.97604
_cell_volume       113.50245
_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 0.18066 0.36132 0.33664 1.00000
  Li2 Li 0.81934 0.63868 0.66336 1.00000
  Li3 Li 0.29804 0.59609 0.14181 1.00000
  Li4 Li 0.70196 0.40391 0.85819 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.00000 0.50000 1.00000
  O1 O 0.98906 0.97813 0.18998 1.00000
  O2 O 0.01094 0.02187 0.81002 1.00000
  O3 O 0.68352 0.36705 0.13676 1.00000
  O4 O 0.31648 0.63295 0.86324 1.00000
  O5 O 0.37936 0.75872 0.45228 1.00000
  O6 O 0.62064 0.24128 0.54772 1.00000
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