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Na3Li(IrO3)2

Alexandria ALEX

Alex-ID: agm039697215 · Space group: C2/m (#12)

Basic Information

Formula
Na3Li(IrO3)2
Alex-ID
agm039697215
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
133.36
ų
Cell a
5.3907
Å
Cell b
5.3907
Å
Cell c
5.5891
Å
α angle
80.73
°
β angle
99.27
°
γ angle
60.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Li(IrO3)2
Na
3.00 · 25.0%
Li
1.00 · 8.3%
Ir
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5988
eV/atom
Corrected total energy
-72.5275
eV
Raw total energy
-68.3138
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
5.9548
Total magnetisation
2.0601
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Na4LiIr3O8 Na2LiIrO4

Computed at

2024-12-22 05:57:41

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: agm039697215).

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 agm039697215
data_agm039697215
_cell_length_a     5.39073
_cell_length_b     5.39073
_cell_length_c     5.58912
_cell_angle_alpha  80.72976
_cell_angle_beta   99.27024
_cell_angle_gamma  60.12784
_cell_volume       133.36012
_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
  Na1 Na 0.16026 0.16026 0.00000 1.00000
  Na2 Na 0.83974 0.83974 0.00000 1.00000
  Na3 Na 0.50000 0.50000 0.00000 1.00000
  Li1 Li 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.33306 0.33306 0.50000 1.00000
  Ir2 Ir 0.66694 0.66694 0.50000 1.00000
  O1 O 0.41846 0.93238 0.70321 1.00000
  O2 O 0.28113 0.71887 0.29677 1.00000
  O3 O 0.58154 0.06762 0.29679 1.00000
  O4 O 0.06762 0.58154 0.70321 1.00000
  O5 O 0.71887 0.28113 0.70323 1.00000
  O6 O 0.93238 0.41846 0.29679 1.00000
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