Nd2InNi2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079664 · Space group: P4/mbm (#127)

Materials Project API

Basic Information

Formula

Nd2InNi2

MP-ID

mp-1079664

Elements

Sites

Density

8.0676

g/cm³

Volume

214.35

Å³

Cell a

3.7902

Cell b

7.5204

Cell c

7.5200

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mbm

Point Group

4/mmm

Crystal System

Tetragonal

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
23.47	3.7902	1.3	(1,0,0)
23.66	3.7602	1.9	(0,2,0)
23.66	3.7600	1.6	(0,0,2)
26.50	3.3632	17.6	(0,2,1)
26.50	3.3631	17.1	(0,1,2)
28.93	3.0864	20.9	(1,1,1)
33.57	2.6694	63.1	(1,2,0)
33.57	2.6693	64.8	(1,0,2)
33.71	2.6588	34.5	(0,2,2)
35.69	2.5156	99.4	(1,2,1)
35.69	2.5156	100.0	(1,1,2)
37.83	2.3781	45.1	(0,3,1)
37.83	2.3780	43.9	(0,1,3)
43.38	2.0857	7.2	(0,3,2)
43.38	2.0857	7.6	(0,2,3)
45.00	2.0144	1.5	(1,3,1)
45.00	2.0144	1.3	(1,1,3)
48.01	1.8951	35.6	(2,0,0)
49.91	1.8273	1.4	(1,3,2)
49.91	1.8273	1.5	(1,2,3)
50.01	1.8240	15.5	(0,4,1)
50.01	1.8239	16.1	(0,1,4)
51.56	1.7725	8.8	(0,3,3)
54.57	1.6816	3.7	(0,4,2)

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Energy Properties

Formation Energy/atom

-0.42789

eV/atom

Energy/atom

-5.19903

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.5096

eV/atom

Volume/atom

21.43

Å³

c/a Ratio

1.9841

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0001

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 · 0.400

Element Family

Lanthanide

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.3363

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.665%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3591

smaller = more stable mixing

VEC

5.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-33.793

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.468

Family

Nd-rich Multi-Component

Matrix Element

Nd · 0.400

Related Tasks

Related computation task IDs (5)

aaadncvx aaadsphf aaaelqkx aaaeuada aaafciam

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079664

Reference Citation

The crystal structure and related material properties of Nd2InNi2 were obtained from the Materials Project database (MP-ID: mp-1079664, 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_Nd2InNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.79017187
_cell_length_b   7.52036372
_cell_length_c   7.51999292
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2InNi2
_chemical_formula_sum   'Nd4 In2 Ni4'
_cell_volume   214.34590029
_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  0.50000000  0.67708883  0.82281933  1.0
  Nd  Nd1  1  0.50000000  0.32291117  0.17718067  1.0
  Nd  Nd2  1  0.50000000  0.82291117  0.32281933  1.0
  Nd  Nd3  1  0.50000000  0.17708883  0.67718067  1.0
  In  In4  1  0.00000000  0.50000000  0.50000000  1.0
  In  In5  1  0.00000000  -0.00000000  -0.00000000  1.0
  Ni  Ni6  1  -0.00000000  0.11857292  0.38375591  1.0
  Ni  Ni7  1  0.00000000  0.88142708  0.61624409  1.0
  Ni  Ni8  1  -0.00000000  0.38142708  0.88375591  1.0
  Ni  Ni9  1  0.00000000  0.61857292  0.11624409  1.0

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