Nd3Zn2Ir7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3293093 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Nd3Zn2Ir7

MP-ID

mp-3293093

Elements

Sites

Density

14.7282

g/cm³

Volume

215.24

Å³

Cell a

5.4522

Cell b

5.4522

Cell c

8.9336

α Angle

107.77

β Angle

72.23

γ Angle

120.00

Space Group

R-3m

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
10.58	8.3606	9.6	(0,0,1)
19.13	4.6403	27.7	(1,-1,1)
21.25	4.1803	28.4	(0,0,2)
23.59	3.7720	9.9	(1,0,-1)
25.91	3.4382	2.8	(1,-1,-1)
31.34	2.8543	32.2	(1,0,-2)
32.85	2.7261	6.1	(2,-1,1)
32.85	2.7261	12.2	(1,-2,1)
34.33	2.6119	17.7	(1,-1,-2)
34.33	2.6119	35.4	(1,0,3)
34.61	2.5918	5.6	(2,-1,0)
38.29	2.3505	87.7	(2,-2,1)
38.81	2.3201	15.9	(2,-2,2)
38.81	2.3201	31.7	(2,0,0)
39.46	2.2835	50.0	(2,-1,-1)
39.46	2.2835	100.0	(2,-1,3)
40.73	2.2151	2.1	(1,0,-3)
40.84	2.2095	6.7	(2,-2,0)
40.84	2.2095	13.4	(2,0,2)
42.31	2.1361	80.5	(2,-2,3)
43.29	2.0902	42.0	(0,0,4)
44.10	2.0533	8.2	(1,-1,-3)
44.10	2.0533	16.3	(1,0,4)
46.04	1.9714	11.3	(2,-2,-1)

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Energy Properties

Formation Energy/atom

-0.69316

eV/atom

Energy/atom

-40.07572

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-40.0757

eV/atom

Volume/atom

17.94

Å³

c/a Ratio

1.6385

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ir · 0.583

Element Family

5d-TM

Solute Fraction

0.417

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9596

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9782

J/mol·K

Ω Parameter

0.4956

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.483%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4518

smaller = more stable mixing

VEC

8.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.799

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8735

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.565

Family

Ir-rich Multi-Component

Matrix Element

Ir · 0.583

Related Tasks

Related computation task IDs (1)

aaahfjll

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293093

Reference Citation

The crystal structure and related material properties of Nd3Zn2Ir7 were obtained from the Materials Project database (MP-ID: mp-3293093, 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_Nd3Zn2Ir7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45224339
_cell_length_b   5.45224333
_cell_length_c   8.93360787
_cell_angle_alpha   107.76739393
_cell_angle_beta   72.23260375
_cell_angle_gamma   120.00000710
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd3Zn2Ir7
_chemical_formula_sum   'Nd3 Zn2 Ir7'
_cell_volume   215.23891674
_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
  Nd  Nd0  1  0.00000000  0.00000000  0.00000000  1.0
  Nd  Nd1  1  0.85944653  0.14055247  0.42165942  1.0
  Nd  Nd2  1  0.14055347  0.85944753  0.57834058  1.0
  Zn  Zn3  1  0.66499131  0.33500769  0.00502508  1.0
  Zn  Zn4  1  0.33500869  0.66499231  0.99497492  1.0
  Ir  Ir5  1  0.41509257  0.07696192  0.24677777  1.0
  Ir  Ir6  1  0.41509257  0.58490843  0.24677777  1.0
  Ir  Ir7  1  0.92303908  0.58490843  0.24677777  1.0
  Ir  Ir8  1  0.49999900  0.50000000  0.50000000  1.0
  Ir  Ir9  1  0.07696092  0.41509157  0.75322223  1.0
  Ir  Ir10  1  0.58490843  0.41509257  0.75322223  1.0
  Ir  Ir11  1  0.58490843  0.92303908  0.75322223  1.0

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