Nd(Mg4Al3)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-975160 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Nd(Mg4Al3)4

MP-ID

mp-975160

Elements

Sites

Density

2.3906

g/cm³

Volume

595.22

Å³

Cell a

9.2591

Cell b

9.2591

Cell c

9.2591

α Angle

110.15

β Angle

110.15

γ Angle

110.15

Space Group

R3m

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

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
11.66	7.5915	58.8	(1,0,-1)
11.97	7.3955	35.8	(1,0,0)
16.74	5.2974	23.6	(1,1,-1)
20.26	4.3830	13.3	(2,-1,-1)
20.44	4.3443	27.2	(2,0,-1)
20.98	4.2340	8.9	(1,1,0)
23.44	3.7958	4.7	(2,0,-2)
24.07	3.6978	12.1	(2,0,0)
26.39	3.3769	5.7	(2,1,-2)
26.39	3.3769	11.3	(2,-1,-2)
26.82	3.3244	15.8	(2,1,-1)
28.94	3.0854	9.8	(3,-1,-1)
29.97	2.9815	1.1	(1,1,1)
31.17	2.8693	14.4	(3,-1,-2)
31.29	2.8584	11.1	(3,0,-2)
31.66	2.8263	10.4	(3,0,-1)
32.26	2.7751	12.2	(2,1,0)
33.84	2.6487	13.9	(2,2,-2)
35.47	2.5305	55.3	(3,0,-3)
35.58	2.5230	31.5	(3,-2,-2)
35.91	2.5008	32.0	(3,1,-2)
35.91	2.5008	64.1	(3,-2,1)
36.45	2.4652	100.0	(2,2,-1)
37.57	2.3942	1.6	(3,-1,-3)

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Energy Properties

Formation Energy/atom

-0.04958

eV/atom

Energy/atom

-2.66346

eV/atom

Energy above Hull

0.0184

eV/atom

Uncorrected Energy

-2.6635

eV/atom

Volume/atom

20.52

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0023

μB

Mag. Ordering

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

Mg · 0.552

Element Family

Alkali-AlkEarth

Solute Fraction

0.448

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8094

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.7290

J/mol·K

Ω Parameter

0.7136

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.599%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1557

smaller = more stable mixing

VEC

2.448

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.866

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7367

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.802

Family

Mg-based Alloy

Matrix Element

Mg · 0.552

Related Tasks

Related computation task IDs (1)

aaaeggfk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-975160

Reference Citation

The crystal structure and related material properties of Nd(Mg4Al3)4 were obtained from the Materials Project database (MP-ID: mp-975160, 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_Nd(Mg4Al3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.25906695
_cell_length_b   9.25906695
_cell_length_c   9.25906680
_cell_angle_alpha   110.14944546
_cell_angle_beta   110.14944546
_cell_angle_gamma   110.14943970
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd(Mg4Al3)4
_chemical_formula_sum   'Nd1 Mg16 Al12'
_cell_volume   595.21642694
_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  0.62864700  0.62864700  0.62864700  1.0
  Mg  Mg1  1  0.34658100  0.00408300  0.00408300  1.0
  Mg  Mg2  1  0.71917000  0.38722200  0.38722200  1.0
  Mg  Mg3  1  0.00381300  0.00381300  0.00381300  1.0
  Mg  Mg4  1  0.28295000  0.68479000  0.68479000  1.0
  Mg  Mg5  1  0.99859900  0.60558700  0.31165600  1.0
  Mg  Mg6  1  0.60558700  0.31165600  0.99859900  1.0
  Mg  Mg7  1  0.38722200  0.71917000  0.38722200  1.0
  Mg  Mg8  1  0.00408300  0.34658100  0.00408300  1.0
  Mg  Mg9  1  0.31165600  0.99859900  0.60558700  1.0
  Mg  Mg10  1  0.68479000  0.68479000  0.28295000  1.0
  Mg  Mg11  1  0.68479000  0.28295000  0.68479000  1.0
  Mg  Mg12  1  0.31165600  0.60558700  0.99859900  1.0
  Mg  Mg13  1  0.00408300  0.00408300  0.34658100  1.0
  Mg  Mg14  1  0.38722200  0.38722200  0.71917000  1.0
  Mg  Mg15  1  0.60558700  0.99859900  0.31165600  1.0
  Mg  Mg16  1  0.99859900  0.31165600  0.60558700  1.0
  Al  Al17  1  0.18652400  0.37007300  0.37007300  1.0
  Al  Al18  1  0.82526900  0.18921900  0.18921900  1.0
  Al  Al19  1  0.00159600  0.81512000  0.63557600  1.0
  Al  Al20  1  0.37007300  0.37007300  0.18652400  1.0
  Al  Al21  1  0.63557600  0.00159600  0.81512000  1.0
  Al  Al22  1  0.18921900  0.18921900  0.82526900  1.0
  Al  Al23  1  0.81512000  0.00159600  0.63557600  1.0
  Al  Al24  1  0.81512000  0.63557600  0.00159600  1.0
  Al  Al25  1  0.18921900  0.82526900  0.18921900  1.0
  Al  Al26  1  0.63557600  0.81512000  0.00159600  1.0
  Al  Al27  1  0.37007300  0.18652400  0.37007300  1.0
  Al  Al28  1  0.00159600  0.63557600  0.81512000  1.0

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