NaMg6Nb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1017347 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

NaMg6Nb

MP-ID

mp-1017347

Elements

Sites

Density

2.4307

g/cm³

Volume

178.80

Å³

Cell a

6.2880

Cell b

6.2880

Cell c

4.5221

α Angle

90.00

β Angle

90.00

γ Angle

90.07

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
14.08	6.2880	42.5	(1,0,0)
19.63	4.5221	6.7	(0,0,1)
19.96	4.4490	6.7	(1,-1,0)
19.98	4.4436	6.7	(1,1,0)
24.24	3.6713	12.6	(1,0,1)
28.14	3.1714	5.4	(1,-1,1)
28.15	3.1695	5.4	(1,1,1)
28.39	3.1440	5.8	(2,0,0)
31.81	2.8135	3.0	(2,-1,0)
31.84	2.8107	3.3	(2,1,0)
34.75	2.5814	100.0	(2,0,1)
37.65	2.3888	7.5	(2,-1,1)
37.68	2.3872	6.9	(2,1,1)
39.87	2.2610	17.2	(0,0,2)
40.55	2.2245	15.7	(2,-2,0)
40.61	2.2218	15.8	(2,2,0)
42.49	2.1277	5.1	(1,0,2)
44.97	2.0157	1.6	(1,-1,2)
44.98	2.0152	1.5	(1,1,2)
45.44	1.9961	1.7	(2,-2,1)
45.49	1.9941	1.6	(2,2,1)
45.61	1.9892	1.3	(3,-1,0)
45.64	1.9877	1.3	(3,1,0)
47.83	1.9017	5.7	(3,0,1)

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Energy Properties

Formation Energy/atom

0.19876

eV/atom

Energy/atom

-2.45447

eV/atom

Energy above Hull

0.1988

eV/atom

Uncorrected Energy

-2.4545

eV/atom

Volume/atom

22.35

Å³

c/a Ratio

0.7192

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.3555

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001990

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

5.9741

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.398%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1686

smaller = more stable mixing

VEC

2.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.108

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.656

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaaeaiwe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017347

Reference Citation

The crystal structure and related material properties of NaMg6Nb were obtained from the Materials Project database (MP-ID: mp-1017347, 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_NaMg6Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.28801538
_cell_length_b   6.28801538
_cell_length_c   4.52206600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.06928897
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMg6Nb
_chemical_formula_sum   'Na1 Mg6 Nb1'
_cell_volume   178.79845804
_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  0.87032800  0.12967200  0.50000000  1.0
  Mg  Mg1  1  0.37148900  0.12303500  0.50000000  1.0
  Mg  Mg2  1  0.87696500  0.62851100  0.50000000  1.0
  Mg  Mg3  1  0.14174000  0.38919700  0.00000000  1.0
  Mg  Mg4  1  0.61080300  0.85826000  0.00000000  1.0
  Mg  Mg5  1  0.60784700  0.39215300  0.00000000  1.0
  Mg  Mg6  1  0.14396800  0.85603200  0.00000000  1.0
  Nb  Nb7  1  0.37686500  0.62313500  0.50000000  1.0

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