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Li3IrPd3O8

Alexandria ALEX

Alex-ID: agm004683040 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Li3IrPd3O8
Alex-ID
agm004683040
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
173.82
ų
Cell a
6.0358
Å
Cell b
6.9828
Å
Cell c
5.6545
Å
α angle
122.03
°
β angle
90.00
°
γ angle
115.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3IrPd3O8
Li
3.00 · 20.0%
Ir
1.00 · 6.7%
Pd
3.00 · 20.0%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0867
eV/atom
Formation energy
-1.2943
eV/atom
Corrected total energy
-89.2613
eV
Raw total energy
-83.6430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0319
eV
DOS at Fermi level
3.1009
Total magnetisation
2.0785
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Li2PdO3 IrO2 PdO

Computed at

2022-07-02 19:33:46.990103

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: agm004683040).

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 agm004683040
data_agm004683040
_cell_length_a     6.03578
_cell_length_b     6.98276
_cell_length_c     5.65453
_cell_angle_alpha  122.02857
_cell_angle_beta   90.00000
_cell_angle_gamma  115.60674
_cell_volume       173.81684
_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 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.50000 0.50000 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.50000 0.00000 0.50000 1.00000
  Pd2 Pd 0.50000 0.50000 0.50000 1.00000
  Pd3 Pd 0.00000 0.50000 0.50000 1.00000
  O1 O 0.30134 0.60267 0.33977 1.00000
  O2 O 0.69866 0.39733 0.66023 1.00000
  O3 O 0.81214 0.62428 0.36143 1.00000
  O4 O 0.18786 0.37572 0.63857 1.00000
  O5 O 0.70956 0.90265 0.21829 1.00000
  O6 O 0.29044 0.09735 0.78171 1.00000
  O7 O 0.19308 0.90265 0.21829 1.00000
  O8 O 0.80692 0.09735 0.78171 1.00000
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