NaMg6Sb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1017245 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

NaMg6Sb

MP-ID

mp-1017245

Elements

Sites

Density

2.5196

g/cm³

Volume

383.01

Å³

Cell a

5.1731

Cell b

6.5719

Cell c

11.2660

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
15.61	5.6766	49.2	(0,1,1)
15.73	5.6330	24.4	(0,0,2)
17.14	5.1731	21.4	(1,0,0)
23.26	3.8236	41.3	(1,1,1)
23.35	3.8102	20.5	(1,0,2)
27.14	3.2859	6.7	(0,2,0)
27.35	3.2606	13.9	(0,1,3)
31.52	2.8383	31.0	(0,2,2)
31.77	2.8165	14.7	(0,0,4)
32.27	2.7737	9.0	(1,2,0)
32.46	2.7584	16.9	(1,1,3)
34.68	2.5865	36.2	(2,0,0)
36.10	2.4884	100.0	(1,2,2)
36.32	2.4736	49.7	(1,0,4)
38.24	2.3537	10.9	(2,1,1)
38.29	2.3506	5.4	(2,0,2)
42.02	2.1504	4.4	(0,3,1)
42.26	2.1385	4.6	(0,2,4)
42.41	2.1314	4.0	(0,1,5)
44.58	2.0324	3.5	(2,2,0)
44.72	2.0264	7.3	(2,1,3)
45.69	1.9856	6.5	(1,3,1)
45.92	1.9763	6.0	(1,2,4)
46.06	1.9707	6.7	(1,1,5)

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Energy Properties

Formation Energy/atom

-0.03734

eV/atom

Energy/atom

-1.94404

eV/atom

Energy above Hull

0.1714

eV/atom

Uncorrected Energy

-1.9200

eV/atom

Volume/atom

23.94

Å³

c/a Ratio

2.1778

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

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

0.3550

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.521%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2906

smaller = more stable mixing

VEC

2.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.671

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.674

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacfwwo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017245

Reference Citation

The crystal structure and related material properties of NaMg6Sb were obtained from the Materials Project database (MP-ID: mp-1017245, 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_NaMg6Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17306100
_cell_length_b   6.57186800
_cell_length_c   11.26601200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMg6Sb
_chemical_formula_sum   'Na2 Mg12 Sb2'
_cell_volume   383.00693778
_cell_formula_units_Z   2
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  0.00000000  0.50000000  0.33364800  1.0
  Na  Na1  1  0.00000000  0.00000000  0.83364800  1.0
  Mg  Mg2  1  0.00000000  0.24745100  0.08119200  1.0
  Mg  Mg3  1  0.00000000  0.75254900  0.08119200  1.0
  Mg  Mg4  1  0.00000000  0.50000000  0.83550800  1.0
  Mg  Mg5  1  0.50000000  0.25357800  0.91741000  1.0
  Mg  Mg6  1  0.50000000  0.74642200  0.91741000  1.0
  Mg  Mg7  1  0.50000000  0.50000000  0.66709700  1.0
  Mg  Mg8  1  0.00000000  0.74745100  0.58119200  1.0
  Mg  Mg9  1  0.00000000  0.25254900  0.58119200  1.0
  Mg  Mg10  1  0.00000000  0.00000000  0.33550800  1.0
  Mg  Mg11  1  0.50000000  0.75357800  0.41741000  1.0
  Mg  Mg12  1  0.50000000  0.24642200  0.41741000  1.0
  Mg  Mg13  1  0.50000000  0.00000000  0.16709700  1.0
  Sb  Sb14  1  0.50000000  0.50000000  0.16654500  1.0
  Sb  Sb15  1  0.50000000  0.00000000  0.66654500  1.0

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