Mg14NiW

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1028341 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg14NiW

MP-ID

mp-1028341

Elements

Sites

Density

2.9534

g/cm³

Volume

327.68

Å³

Cell a

6.2203

Cell b

6.1713

Cell c

9.8308

α Angle

90.00

β Angle

90.00

γ Angle

119.74

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
9.00	9.8308	100.0	(0,0,1)
16.41	5.4011	26.3	(1,0,0)
16.54	5.3585	15.3	(1,-1,0)
18.05	4.9154	19.2	(0,0,2)
18.75	4.7337	35.5	(1,0,1)
18.86	4.7049	11.2	(1,-1,1)
18.86	4.7049	11.2	(0,1,1)
24.49	3.6353	15.8	(1,0,2)
24.58	3.6222	12.5	(1,-1,2)
27.21	3.2769	3.6	(0,0,3)
28.70	3.1100	4.2	(2,-1,0)
28.94	3.0856	6.0	(1,-2,0)
30.14	2.9652	7.9	(2,-1,1)
30.36	2.9440	9.8	(1,-2,1)
31.94	2.8016	8.3	(1,0,3)
32.01	2.7956	7.1	(1,-1,3)
33.17	2.7005	11.5	(2,0,0)
33.45	2.6792	28.1	(2,-2,0)
34.12	2.6282	5.6	(2,-1,2)
34.31	2.6134	7.5	(1,-2,2)
34.44	2.6041	6.8	(2,0,1)
34.70	2.5850	13.9	(2,-2,1)
36.56	2.4577	29.9	(0,0,4)
38.02	2.3668	45.2	(2,0,2)

Get direct link

Energy Properties

Formation Energy/atom

0.18921

eV/atom

Energy/atom

-2.40859

eV/atom

Energy above Hull

0.2179

eV/atom

Uncorrected Energy

-2.4086

eV/atom

Volume/atom

20.48

Å³

c/a Ratio

1.5804

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

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

0.7652

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.259%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2842

smaller = more stable mixing

VEC

2.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.773

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.717

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgnfp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1028341

Reference Citation

The crystal structure and related material properties of Mg14NiW were obtained from the Materials Project database (MP-ID: mp-1028341, 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_Mg14NiW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22033460
_cell_length_b   6.17127864
_cell_length_c   9.83083353
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.73946662
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14NiW
_chemical_formula_sum   'Mg14 Ni1 W1'
_cell_volume   327.67556464
_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
  Mg  Mg0  1  0.16918627  0.33459263  0.62500000  1.0
  Mg  Mg1  1  0.17080014  0.83539957  0.62500000  1.0
  Mg  Mg2  1  0.66621523  0.33757943  0.12500000  1.0
  Mg  Mg3  1  0.66455374  0.33089198  0.62500000  1.0
  Mg  Mg4  1  0.66621523  0.82863480  0.12500000  1.0
  Mg  Mg5  1  0.66455374  0.83366076  0.62500000  1.0
  Mg  Mg6  1  0.32372305  0.16219506  0.35505457  1.0
  Mg  Mg7  1  0.32372305  0.16219506  0.89494543  1.0
  Mg  Mg8  1  0.32372305  0.66152899  0.35505457  1.0
  Mg  Mg9  1  0.32372305  0.66152899  0.89494543  1.0
  Mg  Mg10  1  0.84885110  0.17442605  0.36212189  1.0
  Mg  Mg11  1  0.84885110  0.17442605  0.88787811  1.0
  Mg  Mg12  1  0.84528934  0.67264517  0.37061677  1.0
  Mg  Mg13  1  0.84528934  0.67264517  0.87938323  1.0
  Ni  Ni14  1  0.16399716  0.33199808  0.12500000  1.0
  W  W15  1  0.15130540  0.82565220  0.12500000  1.0

Get direct link