NaMg14Sb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026637 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

NaMg14Sb

MP-ID

mp-1026637

Elements

Sites

Density

2.1573

g/cm³

Volume

373.33

Å³

Cell a

6.4063

Cell b

6.4063

Cell c

10.5039

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

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
8.42	10.5039	25.0	(0,0,0,1)
15.97	5.5480	16.5	(1,0,-1,0)
16.88	5.2520	5.1	(0,0,0,2)
18.08	4.9058	28.4	(1,0,-1,1)
23.32	3.8141	15.1	(1,0,-1,2)
25.44	3.5013	2.0	(0,0,0,3)
27.85	3.2032	4.7	(2,-1,-1,0)
29.15	3.0639	8.7	(2,-1,-1,1)
30.18	2.9610	7.9	(1,0,-1,3)
32.27	2.7740	17.2	(2,0,-2,0)
32.27	2.7740	8.6	(0,2,-2,0)
32.75	2.7347	2.1	(2,-1,-1,2)
32.75	2.7347	4.1	(1,1,-2,2)
33.41	2.6821	4.1	(2,0,-2,1)
33.41	2.6821	2.0	(0,2,-2,1)
34.14	2.6260	26.8	(0,0,0,4)
36.64	2.4529	100.0	(2,0,-2,2)
37.91	2.3735	4.0	(1,0,-1,4)
38.08	2.3634	4.5	(2,-1,-1,3)
41.53	2.1743	3.4	(2,0,-2,3)
43.14	2.0970	3.1	(3,-1,-2,0)
44.04	2.0564	1.9	(3,-1,-2,1)
44.04	2.0564	3.8	(2,1,-3,1)
44.62	2.0308	1.7	(1,1,-2,4)

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Energy Properties

Formation Energy/atom

0.02049

eV/atom

Energy/atom

-1.74809

eV/atom

Energy above Hull

0.1249

eV/atom

Uncorrected Energy

-1.7361

eV/atom

Volume/atom

23.33

Å³

c/a Ratio

1.6396

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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 · 0.875

Element Family

Alkali-AlkEarth

Solute Fraction

0.125

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.4634

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

3.8528

J/mol·K

Ω Parameter

0.4517

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.650%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2067

smaller = more stable mixing

VEC

2.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.568

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.739

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgksb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026637

Reference Citation

The crystal structure and related material properties of NaMg14Sb were obtained from the Materials Project database (MP-ID: mp-1026637, 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_NaMg14Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.40629960
_cell_length_b   6.40629907
_cell_length_c   10.50391672
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000272
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMg14Sb
_chemical_formula_sum   'Na1 Mg14 Sb1'
_cell_volume   373.33296920
_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  0.16666700  0.33333300  0.12500000  1.0
  Mg  Mg1  1  0.16991775  0.83495837  0.12500000  1.0
  Mg  Mg2  1  0.16391569  0.83195735  0.62500000  1.0
  Mg  Mg3  1  0.66504163  0.33008225  0.12500000  1.0
  Mg  Mg4  1  0.66804265  0.33608431  0.62500000  1.0
  Mg  Mg5  1  0.66504163  0.83495837  0.12500000  1.0
  Mg  Mg6  1  0.66804265  0.83195735  0.62500000  1.0
  Mg  Mg7  1  0.33511771  0.16488229  0.37597023  1.0
  Mg  Mg8  1  0.33511771  0.16488229  0.87402977  1.0
  Mg  Mg9  1  0.33511771  0.67023642  0.37597023  1.0
  Mg  Mg10  1  0.33511771  0.67023642  0.87402977  1.0
  Mg  Mg11  1  0.82976358  0.16488229  0.37597023  1.0
  Mg  Mg12  1  0.82976358  0.16488229  0.87402977  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.37377517  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.87622483  1.0
  Sb  Sb15  1  0.16666700  0.33333300  0.62500000  1.0

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