Sc22Ir5OsRh2

High-Entropy Materials HEA

MP-ID: mp-3295041 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Sc22Ir5OsRh2

MP-ID

mp-3295041

Elements

Sites

Density

6.5248

g/cm³

Volume

597.08

Å³

Cell a

9.4442

Cell b

9.4442

Cell c

9.4673

α Angle

59.92

β Angle

59.92

γ Angle

60.16

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
13.23	6.6944	4.0	(1,0,1)
13.29	6.6617	1.8	(1,1,0)
18.75	4.7337	1.7	(1,1,2)
18.79	4.7220	3.4	(1,0,-1)
23.05	3.8587	100.0	(2,0,0)
26.63	3.3472	25.3	(2,0,2)
26.76	3.3308	12.4	(2,2,0)
29.84	2.9938	3.1	(2,1,3)
29.96	2.9821	3.0	(2,1,-1)
32.88	2.7240	3.7	(1,1,-2)
34.82	2.5762	6.0	(3,0,2)
34.88	2.5725	6.8	(3,0,0)
34.98	2.5650	2.5	(3,2,0)
38.02	2.3668	45.7	(2,2,4)
38.12	2.3610	91.0	(2,0,-2)
40.42	2.2315	3.3	(3,0,3)
40.44	2.2303	1.0	(1,1,4)
42.71	2.1170	1.1	(3,1,4)
44.93	2.0175	47.1	(4,0,2)
45.10	2.0104	23.3	(2,2,-2)
47.10	1.9293	11.9	(4,0,0)
51.07	1.7885	1.2	(2,1,5)
52.54	1.7418	1.3	(1,1,5)
54.86	1.6736	12.1	(4,0,4)

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Energy Properties

Formation Energy/atom

-0.67827

eV/atom

Energy/atom

-21.13897

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.1390

eV/atom

Volume/atom

19.90

Å³

c/a Ratio

1.0025

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

2.0852

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003490

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sc · 0.733

Element Family

3d-TM

Solute Fraction

0.267

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8200

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.8173

J/mol·K

Ω Parameter

0.3276

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.606%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3807

smaller = more stable mixing

VEC

4.567

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-42.580

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5915

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmij

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295041

Reference Citation

The crystal structure and related material properties of Sc22Ir5OsRh2 were obtained from the Materials Project database (MP-ID: mp-3295041, 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_Sc22Ir5OsRh2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.44418774
_cell_length_b   9.44418760
_cell_length_c   9.46731787
_cell_angle_alpha   59.91895299
_cell_angle_beta   59.91895346
_cell_angle_gamma   60.16210007
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc22Ir5OsRh2
_chemical_formula_sum   'Sc22 Ir5 Os1 Rh2'
_cell_volume   597.08474701
_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
  Sc  Sc0  1  0.84384365  0.84384365  0.84355901  1.0
  Sc  Sc1  1  0.53124731  0.15644099  0.15615635  1.0
  Sc  Sc2  1  0.15615635  0.15615635  0.53124731  1.0
  Sc  Sc3  1  0.15644099  0.53124731  0.15615635  1.0
  Sc  Sc4  1  0.84384365  0.84384365  0.46875269  1.0
  Sc  Sc5  1  0.84355901  0.46875269  0.84384365  1.0
  Sc  Sc6  1  0.46875269  0.84355901  0.84384365  1.0
  Sc  Sc7  1  0.15615635  0.15615635  0.15644099  1.0
  Sc  Sc8  1  0.19894549  0.80105451  0.19894549  1.0
  Sc  Sc9  1  0.19894549  0.80105451  0.80105451  1.0
  Sc  Sc10  1  0.80105451  0.19894549  0.19894549  1.0
  Sc  Sc11  1  0.80082673  0.80082673  0.19917327  1.0
  Sc  Sc12  1  0.19917327  0.19917327  0.80082673  1.0
  Sc  Sc13  1  0.80105451  0.19894549  0.80105451  1.0
  Sc  Sc14  1  0.38215318  0.38215318  0.38540301  1.0
  Sc  Sc15  1  0.14971037  0.61459699  0.61784682  1.0
  Sc  Sc16  1  0.61459699  0.14971037  0.61784682  1.0
  Sc  Sc17  1  0.61784682  0.61784682  0.14971037  1.0
  Sc  Sc18  1  0.38540301  0.85028963  0.38215318  1.0
  Sc  Sc19  1  0.38215318  0.38215318  0.85028963  1.0
  Sc  Sc20  1  0.85028963  0.38540301  0.38215318  1.0
  Sc  Sc21  1  0.61784682  0.61784682  0.61459699  1.0
  Ir  Ir22  1  0.50000000  0.00000000  0.50000000  1.0
  Ir  Ir23  1  0.00000000  0.50000000  0.50000000  1.0
  Ir  Ir24  1  0.50000000  0.00000000  0.00000000  1.0
  Ir  Ir25  1  0.00000000  0.50000000  0.00000000  1.0
  Ir  Ir26  1  0.00000000  0.00000000  0.00000000  1.0
  Os  Os27  1  0.50000000  0.50000000  0.50000000  1.0
  Rh  Rh28  1  0.50000000  0.50000000  0.00000000  1.0
  Rh  Rh29  1  0.00000000  0.00000000  0.50000000  1.0

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