Ba2ScIrO6

High-Entropy Materials HEA

MP-ID: mp-10302 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Ba2ScIrO6

MP-ID

mp-10302

Elements

Sites

Density

7.2278

g/cm³

Volume

139.64

Å³

Cell a

5.8234

Cell b

5.8234

Cell c

5.8234

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 15)

2θ	d (Å)	I	hkl
18.66	4.7548	22.2	(1,1,1)
30.71	2.9117	100.0	(2,1,1)
36.17	2.4831	12.3	(2,2,1)
37.84	2.3774	2.8	(2,2,2)
43.98	2.0589	30.0	(2,2,0)
48.16	1.8894	5.3	(3,2,2)
54.59	1.6811	40.0	(3,3,2)
58.21	1.5849	4.8	(3,3,3)
63.95	1.4559	18.6	(4,2,2)
67.26	1.3921	4.7	(4,3,2)
72.60	1.3022	17.6	(4,3,1)
75.73	1.2559	1.6	(4,4,3)
80.86	1.1887	6.2	(4,4,4)
83.90	1.1532	2.7	(5,3,3)
88.93	1.1005	21.7	(5,4,3)

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Energy Properties

Formation Energy/atom

-2.78037

eV/atom

Energy/atom

-7.65003

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.2378

eV/atom

Volume/atom

13.96

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.014320

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

2.6861

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

58.431%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0853

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)

aaadndqw aaadspcn aaadxrma aaaeucob aaafsdso

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10302

Reference Citation

The crystal structure and related material properties of Ba2ScIrO6 were obtained from the Materials Project database (MP-ID: mp-10302, 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_Ba2ScIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.82343305
_cell_length_b   5.82343305
_cell_length_c   5.82343305
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ScIrO6
_chemical_formula_sum   'Ba2 Sc1 Ir1 O6'
_cell_volume   139.64399443
_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
  Ba  Ba0  1  0.25000000  0.25000000  0.25000000  1.0
  Ba  Ba1  1  0.75000000  0.75000000  0.75000000  1.0
  Sc  Sc2  1  0.00000000  0.00000000  0.00000000  1.0
  Ir  Ir3  1  0.50000000  0.50000000  0.50000000  1.0
  O  O4  1  0.74283000  0.74283000  0.25717000  1.0
  O  O5  1  0.25717000  0.25717000  0.74283000  1.0
  O  O6  1  0.74283000  0.25717000  0.74283000  1.0
  O  O7  1  0.25717000  0.74283000  0.74283000  1.0
  O  O8  1  0.25717000  0.74283000  0.25717000  1.0
  O  O9  1  0.74283000  0.25717000  0.25717000  1.0

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