NdAl3Cu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1069375 · Space group: I4mm (#107)

Materials Project API

Basic Information

Formula

NdAl3Cu

MP-ID

mp-1069375

Elements

Sites

Density

5.0896

g/cm³

Volume

94.20

Å³

Cell a

6.0835

Cell b

6.0835

Cell c

6.0835

α Angle

139.47

β Angle

139.47

γ Angle

58.66

Space Group

I4mm

Point Group

4mm

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
16.72	5.3036	32.3	(1,1,-1)
22.70	3.9167	41.9	(1,0,0)
29.98	2.9801	53.6	(0,0,1)
33.07	2.7087	100.0	(2,1,-1)
33.80	2.6518	7.7	(2,2,-2)
34.52	2.5981	91.2	(1,1,0)
42.92	2.1073	49.8	(1,-1,1)
45.80	1.9810	1.0	(2,2,-1)
46.36	1.9583	10.2	(2,0,0)
48.01	1.8949	38.8	(3,2,-2)
49.09	1.8557	11.2	(1,0,1)
51.71	1.7679	1.7	(3,3,-3)
55.23	1.6632	45.4	(2,1,0)
55.72	1.6498	7.6	(3,1,-1)
60.93	1.5205	16.3	(3,3,-2)
62.31	1.4901	16.1	(0,0,2)
65.01	1.4345	3.7	(1,1,1)
65.45	1.4259	3.4	(4,3,-3)
66.34	1.4090	28.8	(3,2,-1)
67.22	1.3927	2.2	(2,-1,1)
69.39	1.3544	2.8	(4,2,-2)
70.68	1.3328	8.8	(1,-1,2)
71.10	1.3259	4.3	(4,4,-4)
72.38	1.3056	9.9	(3,0,0)

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Energy Properties

Formation Energy/atom

-0.51855

eV/atom

Energy/atom

-12.61077

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.6108

eV/atom

Volume/atom

18.84

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

Al · 0.600

Element Family

PostTransition-Noble

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.3876

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.938%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2443

smaller = more stable mixing

VEC

4.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.240

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.739

Family

Al-based Alloy

Matrix Element

Al · 0.600

Related Tasks

Related computation task IDs (4)

aaacivzs aaadsoyg aaaemlpd aaafjjzx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1069375

Reference Citation

The crystal structure and related material properties of NdAl3Cu were obtained from the Materials Project database (MP-ID: mp-1069375, 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

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Raw CIF Data

# generated using pymatgen
data_NdAl3Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.08348091
_cell_length_b   6.08348091
_cell_length_c   6.08348091
_cell_angle_alpha   139.46645839
_cell_angle_beta   139.46645839
_cell_angle_gamma   58.66430855
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdAl3Cu
_chemical_formula_sum   'Nd1 Al3 Cu1'
_cell_volume   94.20314628
_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  0.00032020  0.00032020  -0.00000000  1.0
  Al  Al1  1  0.40847808  0.40847808  0.00000000  1.0
  Al  Al2  1  0.24976764  0.74976764  0.50000000  1.0
  Al  Al3  1  0.74976764  0.24976764  0.50000000  1.0
  Cu  Cu4  1  0.63306543  0.63306543  -0.00000000  1.0

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