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K3In3IrO8

Alexandria ALEX

Alex-ID: agm047479280 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
K3In3IrO8
Alex-ID
agm047479280
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
235.24
ų
Cell a
7.2860
Å
Cell b
7.2860
Å
Cell c
7.2860
Å
α angle
54.01
°
β angle
54.01
°
γ angle
54.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3In3IrO8
K
3.00 · 20.0%
In
3.00 · 20.0%
Ir
1.00 · 6.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
-1.7849
eV/atom
Corrected total energy
-86.9163
eV
Raw total energy
-81.2980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4615
Total magnetisation
1.0439
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

KIrO3 In2O3 KInO2 Ir

Computed at

2024-12-29 01:07:11

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: agm047479280).

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 agm047479280
data_agm047479280
_cell_length_a     7.28599
_cell_length_b     7.28599
_cell_length_c     7.28599
_cell_angle_alpha  54.01095
_cell_angle_beta   54.01095
_cell_angle_gamma  54.01095
_cell_volume       235.23821
_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
  K1 K 0.50000 0.50000 0.00000 1.00000
  K2 K 0.00000 0.50000 0.50000 1.00000
  K3 K 0.50000 0.00000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  In2 In 0.50000 0.00000 0.00000 1.00000
  In3 In 0.00000 0.50000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  O1 O 0.77193 0.77193 0.77193 1.00000
  O2 O 0.22807 0.22807 0.22807 1.00000
  O3 O 0.28889 0.28889 0.75072 1.00000
  O4 O 0.71111 0.71111 0.24928 1.00000
  O5 O 0.75072 0.28889 0.28889 1.00000
  O6 O 0.24928 0.71111 0.71111 1.00000
  O7 O 0.28889 0.75072 0.28889 1.00000
  O8 O 0.71111 0.24928 0.71111 1.00000
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