Nd2AlNi2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1069330 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Nd2AlNi2

MP-ID

mp-1069330

Elements

Sites

Density

7.2049

g/cm³

Volume

99.76

Å³

Cell a

5.5176

Cell b

5.5176

Cell c

5.5176

α Angle

134.68

β Angle

120.70

γ Angle

77.66

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

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
19.26	4.6083	12.2	(0,1,-1)
20.66	4.2982	6.7	(1,1,-1)
26.57	3.3544	83.0	(1,-1,0)
32.81	2.7295	12.8	(1,-1,1)
33.90	2.6444	100.0	(2,0,-1)
35.38	2.5372	38.0	(1,2,-2)
37.86	2.3762	56.3	(2,1,-2)
39.09	2.3042	53.1	(0,2,-2)
40.66	2.2191	49.1	(1,-2,1)
42.04	2.1491	12.1	(2,2,-2)
42.53	2.1259	36.2	(1,-1,-1)
47.08	1.9304	2.5	(2,-1,-1)
47.73	1.9055	1.7	(2,0,-2)
50.43	1.8096	1.8	(3,1,-2)
50.95	1.7922	2.6	(0,3,-2)
54.73	1.6772	6.3	(2,-2,0)
54.88	1.6729	13.9	(2,-2,1)
56.08	1.6399	11.7	(2,3,-3)
56.47	1.6295	19.7	(3,0,-2)
57.85	1.5939	5.3	(3,2,-3)
59.13	1.5624	30.7	(3,-1,-1)
59.27	1.5590	16.0	(1,-3,2)
60.25	1.5361	10.0	(0,3,-3)
61.34	1.5114	7.6	(3,1,-3)

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Energy Properties

Formation Energy/atom

-0.43726

eV/atom

Energy/atom

-5.40569

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.3280

eV/atom

Volume/atom

19.95

Å³

c/a Ratio

1.0000

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 · 0.400

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

0.3190

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.177%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3460

smaller = more stable mixing

VEC

5.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-38.400

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)

aaacivzz aaadszua aaaemubm aaaeqric aaafxhgd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1069330

Reference Citation

The crystal structure and related material properties of Nd2AlNi2 were obtained from the Materials Project database (MP-ID: mp-1069330, 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_Nd2AlNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51759905
_cell_length_b   5.51759905
_cell_length_c   5.51759905
_cell_angle_alpha   134.67715857
_cell_angle_beta   120.70141794
_cell_angle_gamma   77.66216789
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2AlNi2
_chemical_formula_sum   'Nd2 Al1 Ni2'
_cell_volume   99.76114300
_cell_formula_units_Z   1
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  0.70113852  0.20113852  0.50000000  1.0
  Nd  Nd1  1  0.29886148  0.79886148  0.50000000  1.0
  Al  Al2  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Ni  Ni3  1  0.74119068  0.50000000  0.24119068  1.0
  Ni  Ni4  1  0.25880932  0.50000000  0.75880932  1.0

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