NdInNi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1180256 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

NdInNi

MP-ID

mp-1180256

Elements

Sites

Density

7.7025

g/cm³

Volume

205.51

Å³

Cell a

7.8848

Cell b

7.8818

Cell c

3.7940

α Angle

90.00

β Angle

90.00

γ Angle

119.36

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

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
22.34	3.9800	18.9	(1,1,-2,0)
22.55	3.9422	19.1	(2,-1,-1,0)
22.56	3.9407	19.1	(1,-2,1,0)
23.45	3.7940	5.5	(0,0,0,1)
32.61	2.7462	89.6	(1,1,-2,1)
32.61	2.7461	89.6	(1,1,-2,-1)
32.76	2.7336	89.6	(2,-1,-1,1)
32.76	2.7336	89.6	(2,-1,-1,-1)
32.77	2.7332	89.5	(1,-2,1,-1)
32.77	2.7331	89.6	(1,-2,1,1)
39.33	2.2908	100.0	(3,0,-3,0)
39.35	2.2899	99.9	(0,3,-3,0)
39.74	2.2683	97.2	(3,-3,0,0)
45.59	1.9900	3.2	(2,2,-4,0)
46.05	1.9711	2.9	(4,-2,-2,0)
46.07	1.9703	2.9	(2,-4,2,0)
47.96	1.8970	56.1	(0,0,0,2)
51.88	1.7623	24.2	(2,2,-4,1)
51.88	1.7623	24.2	(2,2,-4,-1)
52.30	1.7491	23.1	(4,-2,-2,1)
52.30	1.7491	23.1	(4,-2,-2,-1)
52.32	1.7486	23.1	(2,-4,2,-1)
52.32	1.7486	23.1	(2,-4,2,1)
53.51	1.7124	1.9	(1,1,-2,2)

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Energy Properties

Formation Energy/atom

-0.32404

eV/atom

Energy/atom

-4.75986

eV/atom

Energy above Hull

0.1244

eV/atom

Uncorrected Energy

-4.7599

eV/atom

Volume/atom

22.83

Å³

c/a Ratio

0.4812

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

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

0.3130

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.129%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3366

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-33.602

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.347

Family

Nd-rich Multi-Component

Matrix Element

Nd · 0.333

Related Tasks

Related computation task IDs (1)

aaaeaibv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1180256

Reference Citation

The crystal structure and related material properties of NdInNi were obtained from the Materials Project database (MP-ID: mp-1180256, 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_NdInNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.88484460
_cell_length_b   7.88180330
_cell_length_c   3.79397100
_cell_angle_alpha   89.99926783
_cell_angle_beta   89.99971664
_cell_angle_gamma   119.35560087
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdInNi
_chemical_formula_sum   'Nd3 In3 Ni3'
_cell_volume   205.50715531
_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  0.33127500  0.33134300  0.50000900  1.0
  Nd  Nd1  1  0.67129000  0.00139900  0.50000300  1.0
  Nd  Nd2  1  0.00140700  0.67138400  0.50000400  1.0
  In  In3  1  0.66400600  0.66400100  0.99994900  1.0
  In  In4  1  0.33646200  0.00015900  0.00002800  1.0
  In  In5  1  0.00014300  0.33646800  0.99998900  1.0
  Ni  Ni6  1  0.99854100  0.99849600  0.00001300  1.0
  Ni  Ni7  1  0.66510700  0.33182100  0.00000400  1.0
  Ni  Ni8  1  0.33187000  0.66502900  0.00000200  1.0

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