Ba3NaIrO6

High-Entropy Materials HEA

MP-ID: mp-9746 · Space group: R-3c (#167)

Materials Project API

Basic Information

Formula

Ba3NaIrO6

MP-ID

mp-9746

Elements

Sites

Density

6.5546

g/cm³

Volume

366.42

Å³

Cell a

7.1583

Cell b

7.1583

Cell c

7.1583

α Angle

91.49

β Angle

91.49

γ Angle

91.49

Space Group

R-3c

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
17.30	5.1270	2.3	(1,0,-1)
17.77	4.9921	56.4	(1,1,0)
24.89	3.5767	5.9	(2,0,0)
27.58	3.2337	2.0	(2,0,-1)
28.19	3.1655	76.1	(2,1,0)
30.19	2.9601	100.0	(2,-1,-1)
30.47	2.9334	12.1	(2,1,-1)
31.30	2.8576	4.8	(2,1,1)
35.98	2.4960	15.5	(2,2,0)
37.26	2.4132	6.9	(2,1,-2)
39.52	2.2804	19.8	(3,0,-1)
40.18	2.2442	18.9	(3,1,0)
41.78	2.1621	41.4	(3,1,-1)
43.43	2.0836	7.3	(2,2,-2)
45.06	2.0121	3.4	(2,2,2)
45.13	2.0089	1.5	(3,0,-2)
46.32	1.9600	1.3	(3,2,0)
47.66	1.9082	4.3	(3,2,-1)
48.61	1.8730	20.7	(3,2,1)
52.41	1.7459	19.6	(4,0,-1)
53.12	1.7242	1.5	(4,1,0)
53.63	1.7090	5.8	(3,-3,0)
53.63	1.7090	11.6	(3,0,-3)
54.33	1.6886	15.8	(4,1,-1)

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Energy Properties

Formation Energy/atom

-2.37393

eV/atom

Energy/atom

-6.52164

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-6.1469

eV/atom

Volume/atom

16.66

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9988

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.010910

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.545

Element Family

Metalloid-Nonmetal

Solute Fraction

0.455

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1210

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3196

J/mol·K

Ω Parameter

4.5165

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

57.692%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1882

smaller = more stable mixing

VEC

3.636

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.208

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8086

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnizq aaadrgmh aaaeatti aaaetkus aaafbtpe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9746

Reference Citation

The crystal structure and related material properties of Ba3NaIrO6 were obtained from the Materials Project database (MP-ID: mp-9746, 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_Ba3NaIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.15828540
_cell_length_b   7.15828540
_cell_length_c   7.15828531
_cell_angle_alpha   91.48784637
_cell_angle_beta   91.48784637
_cell_angle_gamma   91.48784764
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3NaIrO6
_chemical_formula_sum   'Ba6 Na2 Ir2 O12'
_cell_volume   366.42050933
_cell_formula_units_Z   2
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  0.75000000  0.39381500  0.10618500  1.0
  Ba  Ba1  1  0.10618500  0.75000000  0.39381500  1.0
  Ba  Ba2  1  0.39381500  0.10618500  0.75000000  1.0
  Ba  Ba3  1  0.25000000  0.60618500  0.89381500  1.0
  Ba  Ba4  1  0.89381500  0.25000000  0.60618500  1.0
  Ba  Ba5  1  0.60618500  0.89381500  0.25000000  1.0
  Na  Na6  1  0.25000000  0.25000000  0.25000000  1.0
  Na  Na7  1  0.75000000  0.75000000  0.75000000  1.0
  Ir  Ir8  1  0.00000000  0.00000000  0.00000000  1.0
  Ir  Ir9  1  0.50000000  0.50000000  0.50000000  1.0
  O  O10  1  0.44876700  0.76639300  0.58178700  1.0
  O  O11  1  0.58178700  0.44876700  0.76639300  1.0
  O  O12  1  0.76639300  0.58178700  0.44876700  1.0
  O  O13  1  0.05123300  0.91821300  0.73360700  1.0
  O  O14  1  0.73360700  0.05123300  0.91821300  1.0
  O  O15  1  0.91821300  0.73360700  0.05123300  1.0
  O  O16  1  0.55123300  0.23360700  0.41821300  1.0
  O  O17  1  0.41821300  0.55123300  0.23360700  1.0
  O  O18  1  0.23360700  0.41821300  0.55123300  1.0
  O  O19  1  0.94876700  0.08178700  0.26639300  1.0
  O  O20  1  0.08178700  0.26639300  0.94876700  1.0
  O  O21  1  0.26639300  0.94876700  0.08178700  1.0

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