Nd3IrO7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-9559 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Nd3IrO7

MP-ID

mp-9559

Elements

Sites

Density

7.9818

g/cm³

Volume

306.63

Å³

Cell a

6.6201

Cell b

6.6201

Cell c

7.5413

α Angle

90.00

β Angle

90.00

γ Angle

111.91

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
14.42	6.1418	7.6	(1,0,0)
16.16	5.4855	3.2	(1,-1,0)
18.63	4.7623	4.3	(1,0,1)
24.01	3.7061	2.5	(1,1,0)
26.80	3.3261	11.4	(1,1,1)
27.76	3.2134	1.7	(1,0,2)
28.73	3.1073	100.0	(1,-1,2)
29.08	3.0709	82.7	(2,0,0)
29.71	3.0075	7.9	(2,-1,1)
31.45	2.8441	11.8	(2,0,1)
32.65	2.7428	22.5	(2,-2,0)
33.92	2.6431	42.0	(1,1,2)
37.78	2.3811	4.5	(2,0,2)
38.70	2.3265	2.1	(1,0,3)
40.94	2.2047	4.0	(3,-1,0)
42.73	2.1161	6.3	(3,-1,1)
42.99	2.1040	1.9	(3,-2,0)
43.50	2.0804	4.8	(1,1,3)
44.24	2.0473	5.0	(3,0,0)
44.62	2.0309	1.0	(2,1,2)
44.72	2.0266	9.0	(3,-2,1)
45.46	1.9951	4.4	(2,-1,3)
46.70	1.9452	4.1	(2,0,3)
47.79	1.9032	44.3	(3,-1,2)

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Energy Properties

Formation Energy/atom

-2.99100

eV/atom

Energy/atom

-8.24360

eV/atom

Energy above Hull

0.0118

eV/atom

Uncorrected Energy

-19.4050

eV/atom

Volume/atom

13.94

Å³

c/a Ratio

1.1392

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9965

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.636

Element Family

Metalloid-Nonmetal

Solute Fraction

0.364

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8600

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1498

J/mol·K

Ω Parameter

1.0878

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

55.175%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0173

smaller = more stable mixing

VEC

4.182

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.191

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7828

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.609

Family

O-rich Multi-Component

Matrix Element

O · 0.636

Related Tasks

Related computation task IDs (5)

aaadpeza aaadtgcr aaaeskti aaafwuvv aaagbafy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9559

Reference Citation

The crystal structure and related material properties of Nd3IrO7 were obtained from the Materials Project database (MP-ID: mp-9559, 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…

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Raw CIF Data

# generated using pymatgen
data_Nd3IrO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.62010940
_cell_length_b   6.62010940
_cell_length_c   7.54129676
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   111.91291148
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd3IrO7
_chemical_formula_sum   'Nd6 Ir2 O14'
_cell_volume   306.62555473
_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
  Nd  Nd0  1  0.00000000  0.00000000  -0.00000000  1.0
  Nd  Nd1  1  0.00000000  0.00000000  0.50000000  1.0
  Nd  Nd2  1  0.47178642  0.91449439  0.75000000  1.0
  Nd  Nd3  1  0.52821358  0.08550561  0.25000000  1.0
  Nd  Nd4  1  0.91449439  0.47178642  0.75000000  1.0
  Nd  Nd5  1  0.08550561  0.52821358  0.25000000  1.0
  Ir  Ir6  1  0.50000000  0.50000000  -0.00000000  1.0
  Ir  Ir7  1  0.50000000  0.50000000  0.50000000  1.0
  O  O8  1  0.59343804  0.59343804  0.75000000  1.0
  O  O9  1  0.40656196  0.40656196  0.25000000  1.0
  O  O10  1  0.84291264  0.10535601  0.75000000  1.0
  O  O11  1  0.15708736  0.89464399  0.25000000  1.0
  O  O12  1  0.10535601  0.84291264  0.75000000  1.0
  O  O13  1  0.89464399  0.15708736  0.25000000  1.0
  O  O14  1  0.44221157  0.18870940  0.95939792  1.0
  O  O15  1  0.55778843  0.81129060  0.45939792  1.0
  O  O16  1  0.18870940  0.44221157  0.95939792  1.0
  O  O17  1  0.81129060  0.55778843  0.45939792  1.0
  O  O18  1  0.44221157  0.18870940  0.54060208  1.0
  O  O19  1  0.55778843  0.81129060  0.04060208  1.0
  O  O20  1  0.81129060  0.55778843  0.04060208  1.0
  O  O21  1  0.18870940  0.44221157  0.54060208  1.0

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