Navigation

HEAS Data Platform · Materials Science Database

Li2Ag3IrO6

Alexandria ALEX

Alex-ID: agm018101366 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Li2Ag3IrO6
Alex-ID
agm018101366
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
150.25
ų
Cell a
5.2495
Å
Cell b
5.2495
Å
Cell c
6.5203
Å
α angle
82.19
°
β angle
82.19
°
γ angle
119.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ag3IrO6
Li
2.00 · 16.7%
Ag
3.00 · 25.0%
Ir
1.00 · 8.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1228
eV/atom
Corrected total energy
-64.4650
eV
Raw total energy
-60.2512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0626
eV
DOS at Fermi level
6.6366
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Li2Ag3IrO6

Computed at

2024-10-14 05:55:24.579916

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: agm018101366).

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 agm018101366
data_agm018101366
_cell_length_a     5.24946
_cell_length_b     5.24946
_cell_length_c     6.52030
_cell_angle_alpha  82.18681
_cell_angle_beta   82.18681
_cell_angle_gamma  119.70131
_cell_volume       150.24720
_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 0.33387 0.66613 0.00000 1.00000
  Li2 Li 0.66613 0.33387 0.00000 1.00000
  Ag1 Ag 0.16326 0.83674 0.50000 1.00000
  Ag2 Ag 0.83674 0.16326 0.50000 1.00000
  Ag3 Ag 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  O1 O 0.24926 0.94351 0.16883 1.00000
  O2 O 0.36234 0.36234 0.82963 1.00000
  O3 O 0.75074 0.05649 0.83117 1.00000
  O4 O 0.94351 0.24926 0.16883 1.00000
  O5 O 0.63766 0.63766 0.17037 1.00000
  O6 O 0.05649 0.75074 0.83117 1.00000
Get direct link