Nd(Mg4Al3)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-975559 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Nd(Mg4Al3)4

MP-ID

mp-975559

Elements

Sites

Density

1.2196

g/cm³

Volume

1,166.68

Å³

Cell a

12.3969

Cell b

12.3969

Cell c

8.7659

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

Point Group

Crystal System

Monoclinic

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
8.24	10.7360	35.2	(1,0,-1,0)
10.09	8.7659	6.5	(0,0,0,1)
13.04	6.7901	28.4	(1,0,-1,1)
14.29	6.1984	10.4	(2,-1,-1,0)
16.51	5.3680	1.3	(2,-2,0,0)
16.51	5.3680	7.5	(2,0,-2,0)
17.52	5.0610	14.3	(2,-1,-1,1)
19.39	4.5779	14.0	(2,0,-2,1)
20.26	4.3830	2.3	(0,0,0,2)
21.90	4.0578	21.3	(1,0,-1,2)
24.17	3.6824	65.2	(3,-1,-2,1)
24.88	3.5787	100.0	(3,0,-3,0)
26.25	3.3950	9.1	(2,0,-2,2)
26.91	3.3132	9.7	(3,0,-3,1)
28.81	3.0992	8.6	(4,-2,-2,0)
30.01	2.9776	26.2	(4,-1,-3,0)
30.60	2.9220	36.1	(0,0,0,3)
31.74	2.8194	19.9	(1,0,-1,3)
32.29	2.7720	4.9	(3,0,-3,2)
33.38	2.6840	2.1	(4,0,-4,0)
33.92	2.6430	16.9	(2,-1,-1,3)
34.96	2.5664	1.7	(4,-4,0,1)
34.96	2.5664	3.9	(2,0,-2,3)
35.47	2.5305	14.6	(4,-2,-2,2)

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Energy Properties

Formation Energy/atom

0.90232

eV/atom

Energy/atom

-1.71156

eV/atom

Energy above Hull

0.9703

eV/atom

Uncorrected Energy

-1.7116

eV/atom

Volume/atom

40.23

Å³

c/a Ratio

0.7071

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0017

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

0.614

Family

Mg-based Alloy

Matrix Element

Mg · 0.552

Related Tasks

Related computation task IDs (1)

aaacdndn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-975559

Reference Citation

The crystal structure and related material properties of Nd(Mg4Al3)4 were obtained from the Materials Project database (MP-ID: mp-975559, 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   12.39687280
_cell_length_b   12.39687280
_cell_length_c   8.76591300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000425
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd(Mg4Al3)4
_chemical_formula_sum   'Nd1 Mg16 Al12'
_cell_volume   1166.68082238
_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  0.37135300  1.0
  Mg  Mg1  1  0.00408300  0.00408300  0.65341900  1.0
  Mg  Mg2  1  0.38722200  0.38722200  0.28083000  1.0
  Mg  Mg3  1  0.00381300  0.00381300  0.99618700  1.0
  Mg  Mg4  1  0.68479000  0.68479000  0.71705000  1.0
  Mg  Mg5  1  0.31165600  0.60558700  0.00140100  1.0
  Mg  Mg6  1  0.99859900  0.31165600  0.39441300  1.0
  Mg  Mg7  1  0.38722200  0.71917000  0.61277800  1.0
  Mg  Mg8  1  0.00408300  0.34658100  0.99591700  1.0
  Mg  Mg9  1  0.60558700  0.99859900  0.68834400  1.0
  Mg  Mg10  1  0.28295000  0.68479000  0.31521000  1.0
  Mg  Mg11  1  0.68479000  0.28295000  0.31521000  1.0
  Mg  Mg12  1  0.99859900  0.60558700  0.68834400  1.0
  Mg  Mg13  1  0.34658100  0.00408300  0.99591700  1.0
  Mg  Mg14  1  0.71917000  0.38722200  0.61277800  1.0
  Mg  Mg15  1  0.31165600  0.99859900  0.39441300  1.0
  Mg  Mg16  1  0.60558700  0.31165600  0.00140100  1.0
  Al  Al17  1  0.37007300  0.37007300  0.81347600  1.0
  Al  Al18  1  0.18921900  0.18921900  0.17473100  1.0
  Al  Al19  1  0.63557600  0.81512000  0.99840400  1.0
  Al  Al20  1  0.18652400  0.37007300  0.62992700  1.0
  Al  Al21  1  0.81512000  0.00159600  0.36442400  1.0
  Al  Al22  1  0.82526900  0.18921900  0.81078100  1.0
  Al  Al23  1  0.63557600  0.00159600  0.18488000  1.0
  Al  Al24  1  0.00159600  0.63557600  0.18488000  1.0
  Al  Al25  1  0.18921900  0.82526900  0.81078100  1.0
  Al  Al26  1  0.00159600  0.81512000  0.36442400  1.0
  Al  Al27  1  0.37007300  0.18652400  0.62992700  1.0
  Al  Al28  1  0.81512000  0.63557600  0.99840400  1.0

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