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K3IrO4

Alexandria ALEX

Alex-ID: agm003555729 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula
K3IrO4
Alex-ID
agm003555729
Elements
3
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
317.10
ų
Cell a
5.6392
Å
Cell b
6.2356
Å
Cell c
9.0177
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3IrO4
K
6.00 · 37.5%
Ir
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0344
eV/atom
Formation energy
-1.5540
eV/atom
Corrected total energy
-88.8643
eV
Raw total energy
-83.2460
eV

Electronic Structure

Indirect band gap
0.2441
eV
Direct band gap
0.2512
eV
DOS at Fermi level
3.2161
Total magnetisation
4.0066
μB

Additional Information

Prototype ID

AB3C4_397_spg31

Decomposition

K3IrO4

Computed at

2022-03-22 21:51:42.834007

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: agm003555729).

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 agm003555729
data_agm003555729
_cell_length_a     5.63922
_cell_length_b     6.23562
_cell_length_c     9.01766
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       317.09669
_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 0.55642 0.82529 0.00000 1.00000
  K2 K 0.01614 0.70019 0.24049 1.00000
  K3 K 0.51614 0.29981 0.25951 1.00000
  K4 K 0.05642 0.17471 0.50000 1.00000
  K5 K 0.51614 0.29981 0.74049 1.00000
  K6 K 0.01614 0.70019 0.75951 1.00000
  Ir1 Ir 0.98847 0.22443 0.00000 1.00000
  Ir2 Ir 0.48847 0.77557 0.50000 1.00000
  O1 O 0.12098 0.95135 0.00000 1.00000
  O2 O 0.80826 0.47763 0.00000 1.00000
  O3 O 0.00442 0.23742 0.20797 1.00000
  O4 O 0.50442 0.76258 0.29203 1.00000
  O5 O 0.30826 0.52237 0.50000 1.00000
  O6 O 0.62098 0.04865 0.50000 1.00000
  O7 O 0.50442 0.76258 0.70797 1.00000
  O8 O 0.00442 0.23742 0.79203 1.00000
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