NdAlCu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1080560 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

NdAlCu

MP-ID

mp-1080560

Elements

Sites

Density

6.3587

g/cm³

Volume

183.93

Å³

Cell a

7.2193

Cell b

7.2193

Cell c

4.0750

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
14.17	6.2521	11.1	(1,-1,0,0)
14.17	6.2521	5.5	(1,0,-1,0)
21.81	4.0750	34.1	(0,0,0,1)
24.66	3.6097	15.7	(1,-2,1,0)
24.66	3.6097	31.4	(2,-1,-1,0)
28.55	3.1261	16.2	(2,-2,0,0)
28.55	3.1261	16.2	(0,2,-2,0)
28.55	3.1261	16.2	(2,0,-2,0)
33.16	2.7020	45.5	(1,-2,1,1)
33.16	2.7020	90.9	(2,-1,-1,1)
36.22	2.4803	100.0	(2,-2,0,1)
36.22	2.4803	50.0	(2,0,-2,1)
38.08	2.3631	7.7	(2,-3,1,0)
38.08	2.3631	7.7	(1,-3,2,0)
38.08	2.3631	7.7	(3,-2,-1,0)
38.08	2.3631	7.7	(1,2,-3,0)
38.08	2.3631	7.7	(3,-1,-2,0)
38.08	2.3631	7.7	(2,1,-3,0)
43.42	2.0840	8.6	(3,-3,0,0)
43.42	2.0840	8.6	(0,3,-3,0)
43.42	2.0840	8.6	(3,0,-3,0)
44.31	2.0442	8.9	(2,-3,1,1)
44.31	2.0442	8.9	(3,-2,-1,1)
44.31	2.0442	4.4	(3,-1,-2,1)

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Energy Properties

Formation Energy/atom

-0.41025

eV/atom

Energy/atom

-16.07588

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.0759

eV/atom

Volume/atom

20.44

Å³

c/a Ratio

0.5645

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

0.4030

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.871%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3132

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.111

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)

aaadndlk aaadszlz aaaemkgx aaaeubel aaafwvia

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1080560

Reference Citation

The crystal structure and related material properties of NdAlCu were obtained from the Materials Project database (MP-ID: mp-1080560, 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_NdAlCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.21929506
_cell_length_b   7.21930237
_cell_length_c   4.07497760
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00004245
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdAlCu
_chemical_formula_sum   'Nd3 Al3 Cu3'
_cell_volume   183.92708827
_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  0.41809195  0.41809195  0.50000000  1.0
  Nd  Nd1  1  0.58190805  0.00000000  0.50000000  1.0
  Nd  Nd2  1  0.00000000  0.58190805  0.50000000  1.0
  Al  Al3  1  0.77443995  0.77443995  0.00000000  1.0
  Al  Al4  1  0.22556005  0.00000000  -0.00000000  1.0
  Al  Al5  1  0.00000000  0.22556005  0.00000000  1.0
  Cu  Cu6  1  0.66666700  0.33333300  -0.00000000  1.0
  Cu  Cu7  1  0.33333300  0.66666700  -0.00000000  1.0
  Cu  Cu8  1  -0.00000000  0.00000000  0.50000000  1.0

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