Na(Mg4Al3)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-976925 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Na(Mg4Al3)4

MP-ID

mp-976925

Elements

Sites

Density

2.0646

g/cm³

Volume

591.68

Å³

Cell a

9.1365

Cell b

9.1365

Cell c

9.1723

α Angle

70.49

β Angle

70.49

γ Angle

109.08

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
11.80	7.5002	2.2	(0,0,1)
11.81	7.4905	4.8	(1,0,0)
11.84	7.4761	3.8	(1,0,1)
20.51	4.3312	2.3	(1,0,-1)
20.55	4.3228	2.5	(1,0,2)
20.57	4.3173	1.9	(2,0,1)
20.63	4.3059	1.7	(2,-1,0)
20.64	4.3031	2.3	(2,-1,1)
23.73	3.7501	3.0	(0,0,2)
23.76	3.7453	5.3	(2,0,0)
23.80	3.7381	5.8	(2,0,2)
23.91	3.7209	2.8	(2,-2,0)
29.21	3.0574	1.1	(1,1,3)
29.33	3.0454	1.6	(3,-1,1)
31.55	2.8359	1.0	(1,0,-2)
31.67	2.8255	1.0	(3,0,2)
31.69	2.8232	1.1	(3,-1,0)
33.82	2.6502	20.4	(2,2,2)
33.94	2.6413	39.5	(2,-2,2)
35.91	2.5009	49.3	(2,2,1)
35.92	2.5001	47.6	(0,0,3)
35.97	2.4968	93.3	(3,0,0)
35.97	2.4966	50.1	(2,2,3)
35.97	2.4966	97.5	(3,1,2)

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Energy Properties

Formation Energy/atom

0.00796

eV/atom

Energy/atom

-2.48777

eV/atom

Energy above Hull

0.0171

eV/atom

Uncorrected Energy

-2.4878

eV/atom

Volume/atom

20.40

Å³

c/a Ratio

1.0039

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

0.8777

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.667%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1729

smaller = more stable mixing

VEC

2.379

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.964

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7367

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.751

Family

Mg-based Alloy

Matrix Element

Mg · 0.552

Related Tasks

Related computation task IDs (1)

aaaeeqms

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-976925

Reference Citation

The crystal structure and related material properties of Na(Mg4Al3)4 were obtained from the Materials Project database (MP-ID: mp-976925, 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_Na(Mg4Al3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.13646715
_cell_length_b   9.13646715
_cell_length_c   9.17227127
_cell_angle_alpha   70.49136397
_cell_angle_beta   70.49136397
_cell_angle_gamma   109.07995971
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na(Mg4Al3)4
_chemical_formula_sum   'Na1 Mg16 Al12'
_cell_volume   591.68422625
_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
  Na  Na0  1  0.40429500  0.40429500  0.27972300  1.0
  Mg  Mg1  1  0.68431400  0.68431400  0.71397800  1.0
  Mg  Mg2  1  0.00136300  0.00136300  0.99938300  1.0
  Mg  Mg3  1  0.66125600  0.66125600  0.34157200  1.0
  Mg  Mg4  1  0.00076100  0.00076100  0.65653900  1.0
  Mg  Mg5  1  0.31590000  0.60463300  0.99771800  1.0
  Mg  Mg6  1  0.39802300  0.71258700  0.60194100  1.0
  Mg  Mg7  1  0.99952900  0.31476200  0.39782900  1.0
  Mg  Mg8  1  0.99987200  0.34444400  0.99973900  1.0
  Mg  Mg9  1  0.60224700  0.00026300  0.68388900  1.0
  Mg  Mg10  1  0.28424800  0.68528300  0.31701100  1.0
  Mg  Mg11  1  0.68528300  0.28424800  0.31701100  1.0
  Mg  Mg12  1  0.00026300  0.60224700  0.68388900  1.0
  Mg  Mg13  1  0.34444400  0.99987200  0.99973900  1.0
  Mg  Mg14  1  0.31476200  0.99952900  0.39782900  1.0
  Mg  Mg15  1  0.71258700  0.39802300  0.60194100  1.0
  Mg  Mg16  1  0.60463300  0.31590000  0.99771800  1.0
  Al  Al17  1  0.36607400  0.36607400  0.82182500  1.0
  Al  Al18  1  0.17862500  0.17862500  0.18077200  1.0
  Al  Al19  1  0.63643800  0.81950000  0.99562600  1.0
  Al  Al20  1  0.81204500  0.99861900  0.36696500  1.0
  Al  Al21  1  0.17711200  0.36465800  0.64013700  1.0
  Al  Al22  1  0.63223900  0.99899600  0.18593700  1.0
  Al  Al23  1  0.81752500  0.18433800  0.81630800  1.0
  Al  Al24  1  0.18433800  0.81752500  0.81630800  1.0
  Al  Al25  1  0.99899600  0.63223900  0.18593700  1.0
  Al  Al26  1  0.36465800  0.17711200  0.64013700  1.0
  Al  Al27  1  0.99861900  0.81204500  0.36696500  1.0
  Al  Al28  1  0.81950000  0.63643800  0.99562600  1.0

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