NaLaMg14

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026781 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

NaLaMg14

MP-ID

mp-1026781

Elements

Sites

Density

2.0816

g/cm³

Volume

400.59

Å³

Cell a

6.6718

Cell b

6.6718

Cell c

10.3916

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
8.51	10.3916	26.7	(0,0,0,1)
15.34	5.7780	20.6	(1,0,-1,0)
17.07	5.1958	5.8	(0,0,0,2)
17.56	5.0499	34.4	(1,0,-1,1)
23.02	3.8635	18.7	(1,0,-1,2)
25.72	3.4639	2.6	(0,0,0,3)
26.72	3.3359	2.0	(2,-1,-1,0)
26.72	3.3359	4.1	(1,1,-2,0)
28.09	3.1763	11.7	(2,-1,-1,1)
30.08	2.9709	9.9	(1,0,-1,3)
30.95	2.8890	18.1	(2,0,-2,0)
30.95	2.8890	9.1	(0,2,-2,0)
31.88	2.8071	7.8	(2,-1,-1,2)
32.16	2.7834	8.0	(2,0,-2,1)
34.52	2.5979	23.8	(0,0,0,4)
35.56	2.5249	100.0	(2,0,-2,2)
37.43	2.4028	4.8	(2,-1,-1,3)
37.98	2.3694	4.5	(1,0,-1,4)
40.67	2.2186	4.0	(2,0,-2,3)
41.34	2.1839	4.4	(3,-1,-2,0)
42.29	2.1372	2.5	(3,-1,-2,1)
42.29	2.1372	4.9	(2,1,-3,1)
44.19	2.0497	1.1	(2,-1,-1,4)
44.19	2.0497	2.1	(1,1,-2,4)

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Energy Properties

Formation Energy/atom

0.06439

eV/atom

Energy/atom

-1.75463

eV/atom

Energy above Hull

0.0919

eV/atom

Uncorrected Energy

-1.7546

eV/atom

Volume/atom

25.04

Å³

c/a Ratio

1.5575

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0125

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

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

0.7958

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.234%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1021

smaller = more stable mixing

VEC

2.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.384

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.761

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkxp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026781

Reference Citation

The crystal structure and related material properties of NaLaMg14 were obtained from the Materials Project database (MP-ID: mp-1026781, 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_NaLaMg14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.67182976
_cell_length_b   6.67182917
_cell_length_c   10.39154912
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000293
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLaMg14
_chemical_formula_sum   'Na1 La1 Mg14'
_cell_volume   400.59063089
_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
  La  La1  1  0.16666700  0.33333300  0.12500000  1.0
  Mg  Mg2  1  0.17447937  0.83723919  0.12500000  1.0
  Mg  Mg3  1  0.16871094  0.83435497  0.62500000  1.0
  Mg  Mg4  1  0.66276081  0.32552063  0.12500000  1.0
  Mg  Mg5  1  0.66564503  0.33128906  0.62500000  1.0
  Mg  Mg6  1  0.66276081  0.83723919  0.12500000  1.0
  Mg  Mg7  1  0.66564503  0.83435497  0.62500000  1.0
  Mg  Mg8  1  0.33653134  0.16346866  0.37779641  1.0
  Mg  Mg9  1  0.33653134  0.16346866  0.87220359  1.0
  Mg  Mg10  1  0.33653134  0.67306369  0.37779641  1.0
  Mg  Mg11  1  0.33653134  0.67306369  0.87220359  1.0
  Mg  Mg12  1  0.82693631  0.16346866  0.37779641  1.0
  Mg  Mg13  1  0.82693631  0.16346866  0.87220359  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.37196685  1.0
  Mg  Mg15  1  0.83333300  0.66666700  0.87803315  1.0

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