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Li2Cu3IrO6

Alexandria ALEX

Alex-ID: agm024154397 · Space group: C2/m (#12)

Basic Information

Formula
Li2Cu3IrO6
Alex-ID
agm024154397
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
134.86
ų
Cell a
5.1838
Å
Cell b
5.1838
Å
Cell c
6.0441
Å
α angle
81.40
°
β angle
81.40
°
γ angle
119.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Cu3IrO6
Li
2.00 · 16.7%
Cu
3.00 · 25.0%
Ir
1.00 · 8.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0560
eV/atom
Formation energy
-1.2697
eV/atom
Corrected total energy
-70.1540
eV
Raw total energy
-65.9402
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0522
eV
DOS at Fermi level
6.8839
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

CuO Li2IrO3

Computed at

2024-10-14 05:58:04.586626

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: agm024154397).

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 agm024154397
data_agm024154397
_cell_length_a     5.18384
_cell_length_b     5.18384
_cell_length_c     6.04412
_cell_angle_alpha  81.39855
_cell_angle_beta   81.39855
_cell_angle_gamma  119.58682
_cell_volume       134.85605
_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 0.33388 0.66612 0.50000 1.00000
  Li2 Li 0.66612 0.33388 0.50000 1.00000
  Cu1 Cu 0.16006 0.83994 0.00000 1.00000
  Cu2 Cu 0.83994 0.16006 0.00000 1.00000
  Cu3 Cu 0.50000 0.50000 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  O1 O 0.24433 0.93415 0.68814 1.00000
  O2 O 0.37394 0.37394 0.31158 1.00000
  O3 O 0.75567 0.06585 0.31186 1.00000
  O4 O 0.93415 0.24433 0.68814 1.00000
  O5 O 0.62606 0.62606 0.68842 1.00000
  O6 O 0.06585 0.75567 0.31186 1.00000
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