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Li2Ag2IrO6

Alexandria ALEX

Alex-ID: agm004581237 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Li2Ag2IrO6
Alex-ID
agm004581237
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
132.69
ų
Cell a
5.5254
Å
Cell b
5.5254
Å
Cell c
5.2306
Å
α angle
103.63
°
β angle
103.63
°
γ angle
113.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ag2IrO6
Li
2.00 · 18.2%
Ag
2.00 · 18.2%
Ir
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1332
eV/atom
Formation energy
-1.0874
eV/atom
Corrected total energy
-60.1017
eV
Raw total energy
-55.8880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
7.1037
Total magnetisation
0.7864
μB

Additional Information

Prototype ID

AB2C2D6_377_spg12

Decomposition

AgO Li5IrO6 Li(IrO3)2

Computed at

2022-06-24 01:39:20.983658

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: agm004581237).

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 agm004581237
data_agm004581237
_cell_length_a     5.52539
_cell_length_b     5.52539
_cell_length_c     5.23061
_cell_angle_alpha  103.62604
_cell_angle_beta   103.62604
_cell_angle_gamma  113.17328
_cell_volume       132.69358
_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 0.82093 0.17907 0.00000 1.00000
  Li2 Li 0.17907 0.82093 0.00000 1.00000
  Ag1 Ag 0.34325 0.65675 0.50000 1.00000
  Ag2 Ag 0.65675 0.34325 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  O1 O 0.80524 0.80524 0.71205 1.00000
  O2 O 0.04927 0.35933 0.74371 1.00000
  O3 O 0.19476 0.19476 0.28795 1.00000
  O4 O 0.35933 0.04927 0.74371 1.00000
  O5 O 0.95073 0.64067 0.25629 1.00000
  O6 O 0.64067 0.95073 0.25629 1.00000
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