Sr2IrRh3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201946 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Sr2IrRh3

MP-ID

mp-3201946

Elements

Sites

Density

9.8006

g/cm³

Volume

114.57

Å³

Cell a

5.4036

Cell b

5.4036

Cell c

5.4036

α Angle

61.20

β Angle

61.20

γ Angle

61.20

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
19.83	4.4777	22.3	(1,0,0)
19.83	4.4777	44.5	(0,1,0)
23.08	3.8542	6.7	(1,1,0)
23.08	3.8542	3.3	(1,0,1)
32.55	2.7505	30.3	(1,0,-1)
32.55	2.7505	15.2	(0,1,-1)
33.17	2.7009	5.7	(2,1,1)
38.41	2.3436	27.3	(1,1,-1)
38.68	2.3280	100.0	(2,1,0)
38.68	2.3280	50.0	(1,2,0)
39.21	2.2978	23.6	(2,2,1)
39.21	2.2978	47.1	(2,1,2)
40.28	2.2389	32.0	(2,0,0)
40.28	2.2389	63.9	(0,2,0)
41.30	2.1859	30.5	(2,2,2)
47.16	1.9271	26.1	(2,2,0)
51.21	1.7839	7.4	(2,0,-1)
51.21	1.7839	3.7	(0,2,-1)
52.48	1.7436	1.6	(3,2,2)
52.48	1.7436	3.3	(2,3,2)
52.72	1.7363	1.6	(2,1,-1)
53.55	1.7113	2.7	(3,2,1)
58.09	1.5880	2.9	(2,-1,-1)
58.09	1.5880	5.9	(1,1,-2)

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Energy Properties

Formation Energy/atom

-0.28437

eV/atom

Energy/atom

-26.12760

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.1276

eV/atom

Volume/atom

19.09

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9622

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008400

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rh · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.756%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6182

smaller = more stable mixing

VEC

6.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.465

Family

Rh-rich Multi-Component

Matrix Element

Rh · 0.500

Related Tasks

Related computation task IDs (1)

aaahaepu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201946

Reference Citation

The crystal structure and related material properties of Sr2IrRh3 were obtained from the Materials Project database (MP-ID: mp-3201946, 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

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Raw CIF Data

# generated using pymatgen
data_Sr2IrRh3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.40358901
_cell_length_b   5.40358838
_cell_length_c   5.40358828
_cell_angle_alpha   61.19547347
_cell_angle_beta   61.19548037
_cell_angle_gamma   61.19547706
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2IrRh3
_chemical_formula_sum   'Sr2 Ir1 Rh3'
_cell_volume   114.56623572
_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
  Sr  Sr0  1  0.37428048  0.37428048  0.37428048  1.0
  Sr  Sr1  1  0.62571952  0.62571952  0.62571952  1.0
  Ir  Ir2  1  0.00000000  0.00000000  0.00000000  1.0
  Rh  Rh3  1  0.50000100  0.00000000  0.00000000  1.0
  Rh  Rh4  1  0.00000000  0.50000100  0.00000000  1.0
  Rh  Rh5  1  0.00000000  0.00000000  0.50000100  1.0

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