K(IrO2)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-30546 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

K(IrO2)4

MP-ID

mp-30546

Elements

Sites

Density

9.2937

g/cm³

Volume

167.23

Å³

Cell a

7.2966

Cell b

7.2966

Cell c

9.9253

α Angle

48.81

β Angle

48.81

γ Angle

25.40

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
12.09	7.3220	59.8	(0,0,1)
12.46	7.1065	59.3	(1,1,1)
16.88	5.2511	39.4	(1,1,0)
17.88	4.9604	54.9	(1,1,2)
24.31	3.6610	5.3	(0,0,2)
25.06	3.5533	5.7	(2,2,2)
26.75	3.3327	22.5	(1,1,-1)
27.27	3.2707	60.3	(2,2,1)
28.04	3.1817	61.6	(1,1,3)
28.54	3.1276	24.7	(2,2,3)
33.83	2.6499	100.0	(1,0,-1)
34.11	2.6288	50.7	(2,1,1)
34.15	2.6255	33.8	(2,2,0)
34.23	2.6199	39.5	(1,0,2)
34.50	2.5995	92.9	(2,1,2)
36.22	2.4802	20.0	(2,2,4)
36.83	2.4407	33.2	(0,0,3)
37.98	2.3688	29.3	(3,3,3)
38.04	2.3654	1.6	(2,1,0)
38.30	2.3498	10.6	(1,1,-2)
39.12	2.3028	1.2	(2,1,3)
39.30	2.2924	2.6	(3,3,2)
39.72	2.2690	2.5	(1,1,4)
40.69	2.2172	5.3	(3,3,4)

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Energy Properties

Formation Energy/atom

-1.26260

eV/atom

Energy/atom

-7.11405

eV/atom

Energy above Hull

0.0456

eV/atom

Uncorrected Energy

-6.6913

eV/atom

Volume/atom

12.86

Å³

c/a Ratio

1.3603

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.7816

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004670

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8587

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1396

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.963%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8131

smaller = more stable mixing

VEC

5.308

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7817

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.564

Family

O-rich Multi-Component

Matrix Element

O · 0.615

Related Tasks

Related computation task IDs (5)

aaadnakx aaadrnde aaaeagcw aaaetocr aaafipbc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30546

Reference Citation

The crystal structure and related material properties of K(IrO2)4 were obtained from the Materials Project database (MP-ID: mp-30546, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_K(IrO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.29659809
_cell_length_b   7.29659809
_cell_length_c   9.92527878
_cell_angle_alpha   48.80747416
_cell_angle_beta   48.80747416
_cell_angle_gamma   25.40353535
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K(IrO2)4
_chemical_formula_sum   'K1 Ir4 O8'
_cell_volume   167.23221080
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  K  K0  1  0.00000000  0.00000000  0.00000000  1.0
  Ir  Ir1  1  0.83837900  0.83837900  0.81362900  1.0
  Ir  Ir2  1  0.16162100  0.16162100  0.18637100  1.0
  Ir  Ir3  1  0.64498000  0.64498000  0.52276000  1.0
  Ir  Ir4  1  0.35502000  0.35502000  0.47724000  1.0
  O  O5  1  0.78718400  0.78718400  0.06233000  1.0
  O  O6  1  0.14511500  0.14511500  0.40019000  1.0
  O  O7  1  0.85488500  0.85488500  0.59981000  1.0
  O  O8  1  0.45557600  0.45557600  0.72092800  1.0
  O  O9  1  0.15999700  0.15999700  0.63973800  1.0
  O  O10  1  0.84000300  0.84000300  0.36026200  1.0
  O  O11  1  0.21281600  0.21281600  0.93767000  1.0
  O  O12  1  0.54442400  0.54442400  0.27907200  1.0

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