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LiAg3(IrO3)2

Alexandria ALEX

Alex-ID: agm005262428 · Space group: C2/m (#12)

Basic Information

Formula
LiAg3(IrO3)2
Alex-ID
agm005262428
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
158.29
ų
Cell a
5.3473
Å
Cell b
5.3473
Å
Cell c
6.6321
Å
α angle
82.27
°
β angle
82.27
°
γ angle
119.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAg3(IrO3)2
Li
1.00 · 8.3%
Ag
3.00 · 25.0%
Ir
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0315
eV/atom
Formation energy
-1.0115
eV/atom
Corrected total energy
-70.0767
eV
Raw total energy
-65.8630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0448
eV
DOS at Fermi level
4.6751
Total magnetisation
2.0938
μB

Additional Information

Prototype ID

AB2C3D6_48_spg12

Decomposition

Li(IrO3)2 Ag

Computed at

2023-04-21 15:42:18.687302

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: agm005262428).

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 agm005262428
data_agm005262428
_cell_length_a     5.34727
_cell_length_b     5.34727
_cell_length_c     6.63215
_cell_angle_alpha  82.26511
_cell_angle_beta   82.26511
_cell_angle_gamma  119.92922
_cell_volume       158.29273
_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 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.32857 0.67143 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
  Ag3 Ag 0.67143 0.32857 0.00000 1.00000
  Ir1 Ir 0.16667 0.83333 0.50000 1.00000
  Ir2 Ir 0.83333 0.16667 0.50000 1.00000
  O1 O 0.09024 0.09024 0.66451 1.00000
  O2 O 0.79964 0.44569 0.66403 1.00000
  O3 O 0.44569 0.79964 0.66403 1.00000
  O4 O 0.20036 0.55431 0.33597 1.00000
  O5 O 0.90976 0.90976 0.33549 1.00000
  O6 O 0.55431 0.20036 0.33597 1.00000
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