NaMg14Zr

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1027839 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

NaMg14Zr

MP-ID

mp-1027839

Elements

Sites

Density

2.0211

g/cm³

Volume

373.41

Å³

Cell a

6.5059

Cell b

6.5059

Cell c

10.1869

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
8.68	10.1869	15.0	(0,0,0,1)
15.73	5.6343	10.4	(1,0,-1,0)
17.41	5.0935	2.7	(0,0,0,2)
17.99	4.9304	16.9	(1,0,-1,1)
23.55	3.7784	7.8	(1,0,-1,2)
27.42	3.2529	1.8	(1,1,-2,0)
28.81	3.0988	5.1	(2,-1,-1,1)
30.74	2.9083	4.2	(1,0,-1,3)
31.76	2.8171	25.7	(2,0,-2,0)
32.66	2.7415	1.1	(2,-1,-1,2)
32.66	2.7415	2.3	(1,1,-2,2)
32.99	2.7152	2.3	(2,0,-2,1)
32.99	2.7152	1.1	(0,2,-2,1)
35.24	2.5467	24.3	(0,0,0,4)
36.45	2.4652	100.0	(2,0,-2,2)
38.32	2.3490	1.7	(1,1,-2,3)
38.80	2.3207	1.4	(1,0,-1,4)
41.66	2.1681	2.2	(2,0,-2,3)
42.45	2.1296	1.0	(3,-1,-2,0)
43.41	2.0845	1.1	(3,-1,-2,1)
43.41	2.0845	2.2	(2,1,-3,1)
45.22	2.0053	1.4	(2,-1,-1,4)
46.21	1.9647	2.7	(3,-1,-2,2)
47.45	1.9160	1.4	(1,0,-1,5)

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Energy Properties

Formation Energy/atom

0.07796

eV/atom

Energy/atom

-1.96679

eV/atom

Energy above Hull

0.0780

eV/atom

Uncorrected Energy

-1.9668

eV/atom

Volume/atom

23.34

Å³

c/a Ratio

1.5658

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0684

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000180

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

1.9536

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.894%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0924

smaller = more stable mixing

VEC

2.063

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.901

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.771

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgmmh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027839

Reference Citation

The crystal structure and related material properties of NaMg14Zr were obtained from the Materials Project database (MP-ID: mp-1027839, 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_NaMg14Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.50587651
_cell_length_b   6.50587596
_cell_length_c   10.18690320
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000274
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMg14Zr
_chemical_formula_sum   'Na1 Mg14 Zr1'
_cell_volume   373.40866660
_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  0.17173613  0.83586757  0.12500000  1.0
  Mg  Mg2  1  0.16980452  0.83490176  0.62500000  1.0
  Mg  Mg3  1  0.66413243  0.32826387  0.12500000  1.0
  Mg  Mg4  1  0.66509824  0.33019548  0.62500000  1.0
  Mg  Mg5  1  0.66413243  0.83586757  0.12500000  1.0
  Mg  Mg6  1  0.66509824  0.83490176  0.62500000  1.0
  Mg  Mg7  1  0.33259017  0.16740983  0.37175649  1.0
  Mg  Mg8  1  0.33259017  0.16740983  0.87824351  1.0
  Mg  Mg9  1  0.33259017  0.66518134  0.37175649  1.0
  Mg  Mg10  1  0.33259017  0.66518134  0.87824351  1.0
  Mg  Mg11  1  0.83481866  0.16740983  0.37175649  1.0
  Mg  Mg12  1  0.83481866  0.16740983  0.87824351  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.37408346  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.87591654  1.0
  Zr  Zr15  1  0.16666700  0.33333300  0.12500000  1.0

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