IrRu(RhO3)4

High-Entropy Materials HEA

MP-ID: mp-3296529 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

IrRu(RhO3)4

MP-ID

mp-3296529

Elements

Sites

Density

7.9183

g/cm³

Volume

188.09

Å³

Cell a

4.4924

Cell b

4.4924

Cell c

9.3197

α Angle

90.00

β Angle

90.00

γ Angle

90.06

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
9.49	9.3197	12.8	(0,0,1)
19.05	4.6599	2.8	(0,0,2)
19.76	4.4924	5.6	(1,0,0)
21.96	4.0468	8.6	(1,0,1)
27.58	3.2342	5.7	(1,0,2)
28.08	3.1783	99.9	(1,-1,0)
28.11	3.1750	100.0	(1,1,0)
28.74	3.1066	1.2	(0,0,3)
29.70	3.0082	2.2	(1,-1,1)
29.73	3.0054	2.1	(1,1,1)
34.15	2.6257	1.4	(1,-1,2)
34.17	2.6238	1.3	(1,1,2)
35.12	2.5552	83.7	(1,0,3)
35.12	2.5552	83.7	(0,1,3)
40.15	2.2462	22.5	(2,0,0)
40.15	2.2462	22.5	(0,2,0)
40.61	2.2216	8.7	(1,-1,3)
43.77	2.0683	1.4	(1,0,4)
44.79	2.0234	1.2	(2,0,2)
45.15	2.0082	4.0	(2,1,0)
49.38	1.8456	1.4	(2,-1,2)
49.42	1.8443	1.3	(2,1,2)
50.11	1.8202	1.2	(2,0,3)
54.37	1.6875	65.3	(2,-1,3)

Get direct link

Energy Properties

Formation Energy/atom

-1.02966

eV/atom

Energy/atom

-14.69628

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.6963

eV/atom

Volume/atom

10.45

Å³

c/a Ratio

2.0746

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1229

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000650

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9257

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6963

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.336%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5598

smaller = more stable mixing

VEC

5.611

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6678

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfonp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296529

Reference Citation

The crystal structure and related material properties of IrRu(RhO3)4 were obtained from the Materials Project database (MP-ID: mp-3296529, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_IrRu(RhO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49241644
_cell_length_b   4.49241603
_cell_length_c   9.31973802
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.05912120
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrRu(RhO3)4
_chemical_formula_sum   'Ir1 Ru1 Rh4 O12'
_cell_volume   188.08902242
_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
  Ir  Ir0  1  0.00000000  0.00000000  0.00000000  1.0
  Ru  Ru1  1  0.50000000  0.50000000  0.50000000  1.0
  Rh  Rh2  1  0.50000000  0.50000000  0.83227956  1.0
  Rh  Rh3  1  0.00000000  0.00000000  0.33411304  1.0
  Rh  Rh4  1  0.50000000  0.50000000  0.16772044  1.0
  Rh  Rh5  1  0.00000000  0.00000000  0.66588696  1.0
  O  O6  1  0.69111903  0.69111903  0.66449754  1.0
  O  O7  1  0.30888097  0.30888097  0.66449754  1.0
  O  O8  1  0.69111903  0.69111903  0.33550246  1.0
  O  O9  1  0.19190500  0.80809500  0.16659890  1.0
  O  O10  1  0.80809500  0.19190500  0.16659890  1.0
  O  O11  1  0.80809500  0.19190500  0.83340110  1.0
  O  O12  1  0.30438302  0.30438302  0.00000000  1.0
  O  O13  1  0.19850697  0.80149303  0.50000000  1.0
  O  O14  1  0.80149303  0.19850697  0.50000000  1.0
  O  O15  1  0.69561698  0.69561698  0.00000000  1.0
  O  O16  1  0.30888097  0.30888097  0.33550246  1.0
  O  O17  1  0.19190500  0.80809500  0.83340110  1.0

Get direct link