NdZnIn

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1018822 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

NdZnIn

MP-ID

mp-1018822

Elements

Sites

Density

7.3433

g/cm³

Volume

146.74

Å³

Cell a

4.6957

Cell b

4.6957

Cell c

7.6849

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

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
21.86	4.0666	3.8	(1,0,-1,0)
21.86	4.0666	1.9	(1,-1,0,0)
23.15	3.8425	1.3	(0,0,0,2)
24.77	3.5943	3.5	(1,0,-1,1)
24.77	3.5943	1.7	(1,-1,0,1)
32.05	2.7929	100.0	(1,0,-1,2)
38.34	2.3478	19.9	(1,1,-2,0)
38.34	2.3478	39.8	(2,-1,-1,0)
41.67	2.1675	1.3	(1,0,-1,3)
47.31	1.9212	10.8	(0,0,0,4)
50.80	1.7972	18.0	(2,0,-2,2)
50.80	1.7972	9.0	(2,-2,0,2)
52.69	1.7371	1.2	(1,0,-1,4)
62.46	1.4869	27.6	(2,-1,-1,4)
65.40	1.4271	8.3	(2,1,-3,2)
65.40	1.4271	8.3	(3,-1,-2,2)
65.40	1.4271	8.3	(3,-2,-1,2)
69.32	1.3555	6.7	(3,0,-3,0)
69.32	1.3555	3.3	(3,-3,0,0)
78.25	1.2217	4.9	(1,0,-1,6)
78.25	1.2217	2.5	(1,-1,0,6)
82.10	1.1739	2.1	(2,2,-4,0)
82.10	1.1739	4.2	(4,-2,-2,0)
88.22	1.1076	7.2	(3,0,-3,4)

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Energy Properties

Formation Energy/atom

-0.44729

eV/atom

Energy/atom

-3.37631

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.8619

eV/atom

Volume/atom

24.46

Å³

c/a Ratio

1.6366

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.1785

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.001220

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

0.2954

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.036%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2762

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.936

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)

aaadmrci aaadsuis aaaelwxp aaaeuith aaafcapr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018822

Reference Citation

The crystal structure and related material properties of NdZnIn were obtained from the Materials Project database (MP-ID: mp-1018822, 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_NdZnIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69564732
_cell_length_b   4.69564732
_cell_length_c   7.68492786
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998113
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdZnIn
_chemical_formula_sum   'Nd2 Zn2 In2'
_cell_volume   146.74437081
_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  0.50000000  1.0
  Nd  Nd1  1  -0.00000000  0.00000000  0.00000000  1.0
  Zn  Zn2  1  0.33333300  0.66666700  0.75000000  1.0
  Zn  Zn3  1  0.66666700  0.33333300  0.25000000  1.0
  In  In4  1  0.33333300  0.66666700  0.25000000  1.0
  In  In5  1  0.66666700  0.33333300  0.75000000  1.0

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