Sr2ScIrO6

High-Entropy Materials HEA

MP-ID: mp-10301 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Sr2ScIrO6

MP-ID

mp-10301

Elements

Sites

Density

6.5889

g/cm³

Volume

128.13

Å³

Cell a

5.6438

Cell b

5.6438

Cell c

5.7056

α Angle

59.82

β Angle

59.82

γ Angle

59.98

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
19.10	4.6459	27.5	(0,0,1)
19.17	4.6291	23.9	(1,1,1)
19.28	4.6031	48.6	(1,0,0)
22.16	4.0118	14.1	(1,0,1)
22.34	3.9803	6.5	(1,1,0)
31.36	2.8528	48.3	(1,1,2)
31.62	2.8294	100.0	(1,0,-1)
31.71	2.8218	99.5	(2,1,1)
31.72	2.8210	49.1	(1,-1,0)
37.04	2.4273	5.8	(1,0,2)
37.11	2.4225	13.3	(2,1,2)
37.29	2.4113	6.9	(1,-1,1)
37.32	2.4096	7.4	(1,1,-1)
37.33	2.4089	12.0	(2,0,1)
37.43	2.4025	2.1	(2,2,1)
37.45	2.4012	9.4	(2,1,0)
45.20	2.0059	62.9	(2,0,2)
45.58	1.9902	29.6	(2,2,0)
49.21	1.8514	1.4	(1,1,3)
49.31	1.8482	2.8	(2,2,3)
49.53	1.8402	6.0	(1,0,-2)
49.71	1.8340	2.8	(3,2,2)
49.77	1.8322	2.5	(2,0,-1)
49.82	1.8303	3.9	(2,-1,0)

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Energy Properties

Formation Energy/atom

-2.80607

eV/atom

Energy/atom

-7.63042

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.6160

eV/atom

Volume/atom

12.81

Å³

c/a Ratio

1.0110

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9974

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.015590

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0889

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0531

J/mol·K

Ω Parameter

2.7251

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

55.439%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0665

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.319

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmzfq aaadspil aaaetwog aaafxdei aaagjscl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10301

Reference Citation

The crystal structure and related material properties of Sr2ScIrO6 were obtained from the Materials Project database (MP-ID: mp-10301, 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_Sr2ScIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64379638
_cell_length_b   5.64379638
_cell_length_c   5.70564032
_cell_angle_alpha   59.81645438
_cell_angle_beta   59.81645438
_cell_angle_gamma   59.97804255
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2ScIrO6
_chemical_formula_sum   'Sr2 Sc1 Ir1 O6'
_cell_volume   128.12972739
_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  0.74898756  0.74898756  0.25449741  1.0
  Sr  Sr1  1  0.25101244  0.25101244  0.74550259  1.0
  Sc  Sc2  1  0.50000000  0.50000000  0.00000000  1.0
  Ir  Ir3  1  -0.00000000  0.00000000  0.50000000  1.0
  O  O4  1  0.75711936  0.75711936  0.79970225  1.0
  O  O5  1  0.24288064  0.24288064  0.20029775  1.0
  O  O6  1  0.78581939  0.27414670  0.71295951  1.0
  O  O7  1  0.72585330  0.21418061  0.28704049  1.0
  O  O8  1  0.21418061  0.72585330  0.28704049  1.0
  O  O9  1  0.27414670  0.78581939  0.71295951  1.0

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