NaMg14Cu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026857 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

NaMg14Cu

MP-ID

mp-1026857

Elements

Sites

Density

1.9916

g/cm³

Volume

355.86

Å³

Cell a

6.3873

Cell b

6.3873

Cell c

10.0719

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
8.78	10.0719	15.4	(0,0,0,1)
16.02	5.5316	7.7	(1,0,-1,0)
17.61	5.0360	2.0	(0,0,0,2)
18.30	4.8485	13.2	(1,0,-1,1)
23.90	3.7239	4.6	(1,0,-1,2)
27.94	3.1936	1.3	(1,1,-2,0)
29.34	3.0443	2.8	(2,-1,-1,1)
31.16	2.8700	2.4	(1,0,-1,3)
32.37	2.7658	37.8	(2,0,-2,0)
33.22	2.6970	2.3	(2,-1,-1,2)
33.60	2.6671	1.4	(2,0,-2,1)
35.66	2.5180	36.1	(0,0,0,4)
37.08	2.4242	100.0	(2,0,-2,2)
37.08	2.4242	50.0	(0,2,-2,2)
38.92	2.3139	1.1	(2,-1,-1,3)
38.92	2.3139	2.1	(1,1,-2,3)
39.31	2.2917	1.6	(1,0,-1,4)
42.34	2.1347	3.2	(2,0,-2,3)
44.25	2.0471	2.7	(3,-1,-2,1)
45.89	1.9773	1.1	(2,-1,-1,4)
47.06	1.9309	1.6	(2,1,-3,2)
48.07	1.8928	1.8	(1,0,-1,5)
48.92	1.8619	14.7	(2,0,-2,4)
48.92	1.8619	7.3	(0,2,-2,4)

Get direct link

Energy Properties

Formation Energy/atom

0.07426

eV/atom

Energy/atom

-4.47457

eV/atom

Energy above Hull

0.0907

eV/atom

Uncorrected Energy

-1.6887

eV/atom

Volume/atom

22.24

Å³

c/a Ratio

1.5769

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

1.0471

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.453%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1750

smaller = more stable mixing

VEC

2.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.369

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.762

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacglan

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026857

Reference Citation

The crystal structure and related material properties of NaMg14Cu were obtained from the Materials Project database (MP-ID: mp-1026857, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_NaMg14Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38728456
_cell_length_b   6.38728404
_cell_length_c   10.07190571
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000269
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMg14Cu
_chemical_formula_sum   'Na1 Mg14 Cu1'
_cell_volume   355.85638749
_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  0.62500000  1.0
  Mg  Mg1  1  0.16205969  0.83102934  0.12500000  1.0
  Mg  Mg2  1  0.17041181  0.83520540  0.62500000  1.0
  Mg  Mg3  1  0.66897066  0.33794031  0.12500000  1.0
  Mg  Mg4  1  0.66479460  0.32958819  0.62500000  1.0
  Mg  Mg5  1  0.66897066  0.83102934  0.12500000  1.0
  Mg  Mg6  1  0.66479460  0.83520540  0.62500000  1.0
  Mg  Mg7  1  0.33026586  0.16973414  0.36158698  1.0
  Mg  Mg8  1  0.33026586  0.16973414  0.88841302  1.0
  Mg  Mg9  1  0.33026586  0.66053271  0.36158698  1.0
  Mg  Mg10  1  0.33026586  0.66053271  0.88841302  1.0
  Mg  Mg11  1  0.83946729  0.16973414  0.36158698  1.0
  Mg  Mg12  1  0.83946729  0.16973414  0.88841302  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.37850654  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.87149346  1.0
  Cu  Cu15  1  0.16666700  0.33333300  0.12500000  1.0

Get direct link