Ba2NdIrO6

High-Entropy Materials HEA

MP-ID: mp-1079169 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Ba2NdIrO6

MP-ID

mp-1079169

Elements

Sites

Density

7.4035

g/cm³

Volume

158.60

Å³

Cell a

6.0758

Cell b

6.0758

Cell c

6.0758

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 10)

2θ	d (Å)	I	hkl
17.88	4.9609	2.2	(1,1,1)
20.67	4.2963	4.2	(1,1,0)
29.40	3.0379	100.0	(2,1,1)
42.06	2.1481	28.1	(2,2,0)
47.31	1.9213	1.7	(3,2,1)
52.15	1.7539	40.8	(3,3,2)
61.00	1.5190	17.8	(4,2,2)
69.14	1.3586	18.4	(4,3,1)
76.87	1.2402	5.9	(4,4,4)
84.35	1.1482	21.9	(5,4,3)

Get direct link

Energy Properties

Formation Energy/atom

-2.69352

eV/atom

Energy/atom

-7.40675

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-6.9946

eV/atom

Volume/atom

15.86

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

0.012610

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

3.4090

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

59.255%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1121

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.690

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadndli aaadsqxw aaaeubwl aaaezxgy aaafskhn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079169

Reference Citation

The crystal structure and related material properties of Ba2NdIrO6 were obtained from the Materials Project database (MP-ID: mp-1079169, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Ba2NdIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.07580795
_cell_length_b   6.07580795
_cell_length_c   6.07580795
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2NdIrO6
_chemical_formula_sum   'Ba2 Nd1 Ir1 O6'
_cell_volume   158.59778397
_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
  Nd  Nd2  1  0.00000000  0.00000000  0.00000000  1.0
  Ir  Ir3  1  0.50000000  0.50000000  0.50000000  1.0
  O  O4  1  0.73095100  0.26904900  0.26904900  1.0
  O  O5  1  0.73095100  0.26904900  0.73095100  1.0
  O  O6  1  0.73095100  0.73095100  0.26904900  1.0
  O  O7  1  0.26904900  0.73095100  0.73095100  1.0
  O  O8  1  0.26904900  0.73095100  0.26904900  1.0
  O  O9  1  0.26904900  0.26904900  0.73095100  1.0

Get direct link