NaMg14Mo

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026661 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

NaMg14Mo

MP-ID

mp-1026661

Elements

Sites

Density

2.1553

g/cm³

Volume

353.78

Å³

Cell a

6.3931

Cell b

6.3931

Cell c

9.9950

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
8.85	9.9950	31.1	(0,0,0,1)
16.01	5.5366	19.8	(1,0,-1,0)
17.75	4.9975	4.8	(0,0,0,2)
18.32	4.8432	20.2	(1,0,-1,1)
18.32	4.8432	10.1	(0,1,-1,1)
23.99	3.7098	11.9	(1,0,-1,2)
27.91	3.1966	4.7	(2,-1,-1,0)
29.33	3.0446	7.8	(2,-1,-1,1)
31.34	2.8547	6.1	(1,0,-1,3)
32.34	2.7683	39.2	(2,0,-2,0)
33.27	2.6928	5.7	(2,-1,-1,2)
33.59	2.6679	5.3	(2,0,-2,1)
35.94	2.4988	35.6	(0,0,0,4)
37.13	2.4216	100.0	(2,0,-2,2)
37.13	2.4216	50.0	(0,2,-2,2)
39.05	2.3066	5.6	(2,-1,-1,3)
39.57	2.2775	4.0	(1,0,-1,4)
42.45	2.1292	3.4	(2,0,-2,3)
42.45	2.1292	1.7	(0,2,-2,3)
43.23	2.0926	2.1	(3,-1,-2,0)
44.22	2.0482	5.8	(3,-1,-2,1)
45.37	1.9990	1.3	(0,0,0,5)
46.11	1.9687	1.6	(1,1,-2,4)
47.08	1.9302	3.7	(3,-1,-2,2)

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Energy Properties

Formation Energy/atom

0.16728

eV/atom

Energy/atom

-2.02109

eV/atom

Energy above Hull

0.1673

eV/atom

Uncorrected Energy

-2.0211

eV/atom

Volume/atom

22.11

Å³

c/a Ratio

1.5634

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.4125

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001170

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

2.7213

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.208%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2309

smaller = more stable mixing

VEC

2.188

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.433

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.711

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgksz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026661

Reference Citation

The crystal structure and related material properties of NaMg14Mo were obtained from the Materials Project database (MP-ID: mp-1026661, 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_NaMg14Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.39311754
_cell_length_b   6.39311702
_cell_length_c   9.99499588
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000268
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMg14Mo
_chemical_formula_sum   'Na1 Mg14 Mo1'
_cell_volume   353.78432145
_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  0.17059645  0.83529773  0.12500000  1.0
  Mg  Mg2  1  0.16628705  0.83314303  0.62500000  1.0
  Mg  Mg3  1  0.66470227  0.32940355  0.12500000  1.0
  Mg  Mg4  1  0.66685697  0.33371295  0.62500000  1.0
  Mg  Mg5  1  0.66470227  0.83529773  0.12500000  1.0
  Mg  Mg6  1  0.66685697  0.83314303  0.62500000  1.0
  Mg  Mg7  1  0.32898629  0.17101371  0.38692852  1.0
  Mg  Mg8  1  0.32898629  0.17101371  0.86307148  1.0
  Mg  Mg9  1  0.32898629  0.65797359  0.38692852  1.0
  Mg  Mg10  1  0.32898629  0.65797359  0.86307148  1.0
  Mg  Mg11  1  0.84202641  0.17101371  0.38692852  1.0
  Mg  Mg12  1  0.84202641  0.17101371  0.86307148  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.37326047  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.87673953  1.0
  Mo  Mo15  1  0.16666700  0.33333300  0.62500000  1.0

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