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Li4Ir3O8

Alexandria ALEX

Alex-ID: agm005705148 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li4Ir3O8
Alex-ID
agm005705148
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
165.76
ų
Cell a
6.1393
Å
Cell b
6.1393
Å
Cell c
6.1928
Å
α angle
60.29
°
β angle
60.29
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Ir3O8
Li
4.00 · 26.7%
Ir
3.00 · 20.0%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0656
eV/atom
Formation energy
-1.5747
eV/atom
Corrected total energy
-97.5239
eV
Raw total energy
-91.9056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2594
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A3B4C8_7_spg166

Decomposition

Li2IrO3 IrO2

Computed at

2023-06-29 18:07:20.161455

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: agm005705148).

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 agm005705148
data_agm005705148
_cell_length_a     6.13930
_cell_length_b     6.13930
_cell_length_c     6.19280
_cell_angle_alpha  60.28532
_cell_angle_beta   60.28531
_cell_angle_gamma  60.00003
_cell_volume       165.75620
_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 0.00000 0.00000 1.00000
  Li2 Li 0.35728 0.35728 0.92817 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  Li4 Li 0.64272 0.64272 0.07183 1.00000
  Ir1 Ir 0.50000 0.00000 0.50000 1.00000
  Ir2 Ir 0.00000 0.00000 0.50000 1.00000
  Ir3 Ir 0.00000 0.50000 0.50000 1.00000
  O1 O 0.23318 0.23318 0.30045 1.00000
  O2 O 0.22019 0.74423 0.29134 1.00000
  O3 O 0.74423 0.74423 0.29134 1.00000
  O4 O 0.74423 0.22019 0.29134 1.00000
  O5 O 0.76682 0.76682 0.69955 1.00000
  O6 O 0.77981 0.25577 0.70866 1.00000
  O7 O 0.25577 0.25577 0.70866 1.00000
  O8 O 0.25577 0.77981 0.70866 1.00000
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