NdZnPd

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1087517 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

NdZnPd

MP-ID

mp-1087517

Elements

Sites

Density

8.3844

g/cm³

Volume

187.79

Å³

Cell a

7.3955

Cell b

7.3955

Cell c

3.9648

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

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 24)

2θ	d (Å)	I	hkl
22.42	3.9648	2.2	(0,0,0,1)
24.07	3.6978	14.2	(2,-1,-1,0)
26.44	3.3711	1.3	(1,0,-1,1)
27.86	3.2024	11.9	(2,0,-2,0)
33.13	2.7042	97.1	(2,-1,-1,1)
36.05	2.4912	100.0	(2,0,-2,1)
37.14	2.4208	40.8	(3,-1,-2,0)
42.34	2.1349	33.6	(3,0,-3,0)
43.82	2.0661	25.7	(3,-1,-2,1)
45.77	1.9824	26.5	(0,0,0,2)
49.29	1.8489	7.4	(4,-2,-2,0)
51.44	1.7763	13.9	(4,-1,-3,0)
52.37	1.7471	3.4	(2,-1,-1,2)
54.43	1.6856	3.8	(2,0,-2,2)
54.78	1.6756	1.7	(4,-2,-2,1)
56.79	1.6211	21.4	(4,-1,-3,1)
57.56	1.6012	1.0	(4,0,-4,0)
60.35	1.5337	19.2	(3,-1,-2,2)
63.29	1.4693	2.3	(5,-2,-3,0)
64.10	1.4527	19.2	(3,0,-3,2)
66.95	1.3976	6.0	(5,-1,-4,0)
68.05	1.3778	27.8	(5,-2,-3,1)
69.52	1.3521	5.2	(4,-2,-2,2)
71.29	1.3229	10.5	(4,-1,-3,2)

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Energy Properties

Formation Energy/atom

-0.69501

eV/atom

Energy/atom

-4.43094

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.1375

eV/atom

Volume/atom

20.87

Å³

c/a Ratio

0.5361

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

Nd · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.2299

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.373%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4328

smaller = more stable mixing

VEC

8.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-50.552

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Nd-rich Multi-Component

Matrix Element

Nd · 0.333

Related Tasks

Related computation task IDs (5)

aaadnbpw aaadszmb aaaemgxr aaaerjzs aaafcpsz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1087517

Reference Citation

The crystal structure and related material properties of NdZnPd were obtained from the Materials Project database (MP-ID: mp-1087517, 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_NdZnPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.39549923
_cell_length_b   7.39549923
_cell_length_c   3.96475639
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999975
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdZnPd
_chemical_formula_sum   'Nd3 Zn3 Pd3'
_cell_volume   187.79418188
_cell_formula_units_Z   3
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  0.40821164  0.40821164  0.00000000  1.0
  Nd  Nd1  1  0.59178836  0.00000000  0.00000000  1.0
  Nd  Nd2  1  0.00000000  0.59178836  0.00000000  1.0
  Zn  Zn3  1  0.75819623  0.75819623  0.50000000  1.0
  Zn  Zn4  1  0.24180377  0.00000000  0.50000000  1.0
  Zn  Zn5  1  -0.00000000  0.24180377  0.50000000  1.0
  Pd  Pd6  1  0.00000000  0.00000000  -0.00000000  1.0
  Pd  Pd7  1  0.66666700  0.33333300  0.50000000  1.0
  Pd  Pd8  1  0.33333300  0.66666700  0.50000000  1.0

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