Ir3Ru2RhO12

High-Entropy Materials HEA

MP-ID: mp-3296701 · Space group: Cmm2 (#35)

Materials Project API

Basic Information

Formula

Ir3Ru2RhO12

MP-ID

mp-3296701

Elements

Sites

Density

9.3648

g/cm³

Volume

190.38

Å³

Cell a

4.4936

Cell b

4.4936

Cell c

9.4286

α Angle

90.00

β Angle

90.00

γ Angle

90.17

Space Group

Cmm2

Point Group

mm2

Crystal System

Orthorhombic

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
9.38	9.4286	4.5	(0,0,1)
18.82	4.7143	3.6	(0,0,2)
19.76	4.4936	2.1	(1,0,0)
21.91	4.0564	9.8	(1,0,1)
27.42	3.2527	2.2	(1,0,2)
28.04	3.1821	55.6	(1,-1,0)
28.12	3.1728	55.0	(1,1,0)
33.99	2.6375	1.9	(1,-1,2)
34.06	2.6322	1.9	(1,1,2)
34.84	2.5754	100.0	(1,0,3)
40.13	2.2468	28.1	(2,0,0)
40.33	2.2361	3.2	(1,-1,3)
44.68	2.0282	1.9	(2,0,2)
45.17	2.0072	1.4	(2,1,0)
46.13	1.9676	1.6	(2,-1,1)
46.24	1.9632	1.6	(2,1,1)
52.64	1.7388	1.2	(1,0,5)
54.12	1.6945	37.2	(2,-1,3)
54.22	1.6917	36.9	(2,1,3)
57.96	1.5911	8.3	(2,-2,0)
58.15	1.5864	8.3	(2,2,0)
58.76	1.5714	9.2	(0,0,6)
65.65	1.4222	8.4	(3,-1,0)
65.78	1.4198	8.4	(3,1,0)

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Energy Properties

Formation Energy/atom

-1.04413

eV/atom

Energy/atom

-17.91823

eV/atom

Energy above Hull

0.0001

eV/atom

Uncorrected Energy

-17.9182

eV/atom

Volume/atom

10.58

Å³

c/a Ratio

2.0982

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0797

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.000420

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

0.9736

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0949

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.600%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5785

smaller = more stable mixing

VEC

5.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7023

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfouf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296701

Reference Citation

The crystal structure and related material properties of Ir3Ru2RhO12 were obtained from the Materials Project database (MP-ID: mp-3296701, 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_Ir3Ru2RhO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49358880
_cell_length_b   4.49358880
_cell_length_c   9.42856543
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.16770294
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ir3Ru2RhO12
_chemical_formula_sum   'Ir3 Ru2 Rh1 O12'
_cell_volume   190.38398645
_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  0.33199323  1.0
  Ir  Ir1  1  0.00000000  0.00000000  0.66716243  1.0
  Ir  Ir2  1  0.50000000  0.50000000  0.83382378  1.0
  Ru  Ru3  1  0.00000000  0.00000000  0.00122111  1.0
  Ru  Ru4  1  0.50000000  0.50000000  0.49881437  1.0
  Rh  Rh5  1  0.50000000  0.50000000  0.16716708  1.0
  O  O6  1  0.30404331  0.30404331  0.99998958  1.0
  O  O7  1  0.69595669  0.69595669  0.99998958  1.0
  O  O8  1  0.19458755  0.80541245  0.49966242  1.0
  O  O9  1  0.80541245  0.19458755  0.49966242  1.0
  O  O10  1  0.30767658  0.30767658  0.33464502  1.0
  O  O11  1  0.69082685  0.69082685  0.66521584  1.0
  O  O12  1  0.69232342  0.69232342  0.33464502  1.0
  O  O13  1  0.19131723  0.80868277  0.83516279  1.0
  O  O14  1  0.18977712  0.81022288  0.16523386  1.0
  O  O15  1  0.30917315  0.30917315  0.66521584  1.0
  O  O16  1  0.81022288  0.18977712  0.16523386  1.0
  O  O17  1  0.80868277  0.19131723  0.83516279  1.0

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