NdAlNi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078757 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

NdAlNi

MP-ID

mp-1078757

Elements

Sites

Density

6.6311

g/cm³

Volume

172.73

Å³

Cell a

7.0067

Cell b

7.0067

Cell c

4.0626

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
14.60	6.0680	17.5	(1,0,-1,0)
21.88	4.0626	37.2	(0,0,0,1)
25.42	3.5034	29.8	(2,-1,-1,0)
25.42	3.5034	14.9	(1,1,-2,0)
29.44	3.0340	50.2	(2,0,-2,0)
33.78	2.6531	89.4	(2,-1,-1,1)
33.78	2.6531	44.7	(1,1,-2,1)
36.98	2.4309	50.0	(2,-2,0,1)
36.98	2.4309	100.0	(2,0,-2,1)
39.28	2.2935	15.1	(3,-2,-1,0)
39.28	2.2935	30.2	(3,-1,-2,0)
44.61	2.0313	35.7	(0,0,0,2)
44.81	2.0227	22.1	(3,0,-3,0)
45.41	1.9972	16.2	(3,-1,-2,1)
45.41	1.9972	8.1	(2,1,-3,1)
47.18	1.9262	2.0	(1,0,-1,2)
50.40	1.8107	1.1	(3,0,-3,1)
52.04	1.7573	8.6	(2,-1,-1,2)
52.04	1.7573	4.3	(1,1,-2,2)
52.22	1.7517	7.7	(4,-2,-2,0)
52.22	1.7517	3.9	(2,2,-4,0)
54.35	1.6879	18.1	(2,0,-2,2)
54.53	1.6830	11.1	(4,-3,-1,0)
54.53	1.6830	22.2	(4,-1,-3,0)

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Energy Properties

Formation Energy/atom

-0.50878

eV/atom

Energy/atom

-5.27340

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.5527

eV/atom

Volume/atom

19.19

Å³

c/a Ratio

0.5798

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

0.3013

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.916%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3169

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-40.000

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)

aaadmowa aaadsspf aaaemfso aaaeumei aaafsahg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078757

Reference Citation

The crystal structure and related material properties of NdAlNi were obtained from the Materials Project database (MP-ID: mp-1078757, 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_NdAlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.00671557
_cell_length_b   7.00671557
_cell_length_c   4.06255603
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000952
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdAlNi
_chemical_formula_sum   'Nd3 Al3 Ni3'
_cell_volume   172.72648287
_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  -0.00000000  0.41991563  0.50000000  1.0
  Nd  Nd1  1  0.58008437  0.58008437  0.50000000  1.0
  Nd  Nd2  1  0.41991563  -0.00000000  0.50000000  1.0
  Al  Al3  1  -0.00000000  0.77429448  0.00000000  1.0
  Al  Al4  1  0.22570552  0.22570552  -0.00000000  1.0
  Al  Al5  1  0.77429448  -0.00000000  0.00000000  1.0
  Ni  Ni6  1  0.33333300  0.66666700  0.00000000  1.0
  Ni  Ni7  1  0.66666700  0.33333300  -0.00000000  1.0
  Ni  Ni8  1  0.00000000  0.00000000  0.50000000  1.0

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