PrNd3(ZnIr)4

High-Entropy Materials HEA

MP-ID: mp-3293571 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

PrNd3(ZnIr)4

MP-ID

mp-3293571

Elements

Sites

Density

11.0066

g/cm³

Volume

242.01

Å³

Cell a

4.1488

Cell b

7.1353

Cell c

8.1753

α Angle

89.94

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
21.74	4.0877	2.6	(0,0,2)
24.05	3.6997	1.7	(1,0,1)
24.96	3.5677	8.1	(0,2,0)
25.10	3.5485	28.3	(0,1,2)
25.12	3.5452	28.5	(0,1,-2)
27.14	3.2851	29.8	(1,1,1)
27.16	3.2838	29.5	(1,1,-1)
27.26	3.2712	3.0	(0,2,1)
27.28	3.2686	3.2	(0,2,-1)
33.12	2.7050	13.6	(1,2,0)
33.22	2.6967	40.3	(1,1,2)
33.24	2.6952	41.1	(1,1,-2)
33.32	2.6893	14.6	(0,2,2)
33.35	2.6864	14.1	(0,2,-2)
34.93	2.5688	98.5	(1,2,1)
34.95	2.5675	100.0	(1,2,-1)
35.24	2.5467	13.6	(0,1,3)
35.27	2.5448	13.4	(0,1,-3)
39.45	2.2844	11.8	(0,3,1)
39.47	2.2831	11.8	(0,3,-1)
39.57	2.2777	87.0	(1,0,3)
41.61	2.1704	21.4	(1,1,3)
41.63	2.1693	21.5	(1,1,-3)
41.68	2.1668	1.7	(0,2,3)

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Energy Properties

Formation Energy/atom

-0.66671

eV/atom

Energy/atom

-30.89487

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.8949

eV/atom

Volume/atom

20.17

Å³

c/a Ratio

1.9705

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0044

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zn · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2861

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6923

J/mol·K

Ω Parameter

0.6253

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.550%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4339

smaller = more stable mixing

VEC

8.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.828

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkdv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293571

Reference Citation

The crystal structure and related material properties of PrNd3(ZnIr)4 were obtained from the Materials Project database (MP-ID: mp-3293571, 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_PrNd3(ZnIr)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.14879297
_cell_length_b   7.13531289
_cell_length_c   8.17531546
_cell_angle_alpha   89.93746186
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrNd3(ZnIr)4
_chemical_formula_sum   'Pr1 Nd3 Zn4 Ir4'
_cell_volume   242.01319568
_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
  Pr  Pr0  1  0.25000000  0.53042544  0.18819297  1.0
  Nd  Nd1  1  0.75000000  0.46930404  0.81126360  1.0
  Nd  Nd2  1  0.75000000  0.96954502  0.68782077  1.0
  Nd  Nd3  1  0.25000000  0.03057094  0.31241767  1.0
  Zn  Zn4  1  0.25000000  0.64283012  0.56748085  1.0
  Zn  Zn5  1  0.75000000  0.35668670  0.43386483  1.0
  Zn  Zn6  1  0.75000000  0.85897718  0.06617762  1.0
  Zn  Zn7  1  0.25000000  0.14134748  0.93284893  1.0
  Ir  Ir8  1  0.25000000  0.76586497  0.88353221  1.0
  Ir  Ir9  1  0.75000000  0.23317858  0.11499822  1.0
  Ir  Ir10  1  0.75000000  0.73549754  0.38568055  1.0
  Ir  Ir11  1  0.25000000  0.26577300  0.61572279  1.0

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