Mg14NbW

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026515 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14NbW

MP-ID

mp-1026515

Elements

Sites

Density

3.0330

g/cm³

Volume

337.81

Å³

Cell a

6.2714

Cell b

6.2714

Cell c

9.9177

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
8.92	9.9177	10.9	(0,0,0,1)
16.32	5.4312	69.3	(1,0,-1,0)
17.89	4.9589	17.3	(0,0,0,2)
18.63	4.7637	13.0	(1,0,-1,1)
24.31	3.6621	46.1	(1,0,-1,2)
28.46	3.1357	17.2	(2,-1,-1,0)
29.88	2.9898	4.0	(2,-1,-1,1)
31.69	2.8239	3.4	(1,0,-1,3)
32.98	2.7156	32.1	(2,0,-2,0)
33.82	2.6503	7.1	(2,-1,-1,2)
33.82	2.6503	14.3	(1,1,-2,2)
34.24	2.6192	2.9	(2,0,-2,1)
36.23	2.4794	24.1	(0,0,0,4)
37.77	2.3818	100.0	(2,0,-2,2)
39.61	2.2751	2.3	(2,-1,-1,3)
39.97	2.2555	14.9	(1,0,-1,4)
43.11	2.0984	1.8	(2,0,-2,3)
44.12	2.0528	2.9	(3,-1,-2,0)
44.12	2.0528	5.8	(2,1,-3,0)
45.10	2.0102	2.9	(3,-1,-2,1)
46.70	1.9449	9.0	(2,-1,-1,4)
47.96	1.8967	19.3	(3,-1,-2,2)
48.88	1.8632	1.3	(1,0,-1,5)
49.80	1.8310	19.8	(2,0,-2,4)

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Energy Properties

Formation Energy/atom

0.26271

eV/atom

Energy/atom

-2.60516

eV/atom

Energy above Hull

0.2679

eV/atom

Uncorrected Energy

-2.6052

eV/atom

Volume/atom

21.11

Å³

c/a Ratio

1.5814

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.6288

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004820

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

2.3023

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.750%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2591

smaller = more stable mixing

VEC

2.438

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.026

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.684

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgknj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026515

Reference Citation

The crystal structure and related material properties of Mg14NbW were obtained from the Materials Project database (MP-ID: mp-1026515, 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_Mg14NbW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27138766
_cell_length_b   6.27138717
_cell_length_c   9.91770071
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000256
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14NbW
_chemical_formula_sum   'Mg14 Nb1 W1'
_cell_volume   337.80718253
_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  0.17061911  0.83530905  0.12500000  1.0
  Mg  Mg1  1  0.16792604  0.83396252  0.62500000  1.0
  Mg  Mg2  1  0.66469095  0.32938089  0.12500000  1.0
  Mg  Mg3  1  0.66603748  0.33207396  0.62500000  1.0
  Mg  Mg4  1  0.66469095  0.83530905  0.12500000  1.0
  Mg  Mg5  1  0.66603748  0.83396252  0.62500000  1.0
  Mg  Mg6  1  0.32492134  0.17507866  0.37865994  1.0
  Mg  Mg7  1  0.32492134  0.17507866  0.87134006  1.0
  Mg  Mg8  1  0.32492134  0.64984369  0.37865994  1.0
  Mg  Mg9  1  0.32492134  0.64984369  0.87134006  1.0
  Mg  Mg10  1  0.85015631  0.17507866  0.37865994  1.0
  Mg  Mg11  1  0.85015631  0.17507866  0.87134006  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37330720  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87669280  1.0
  Nb  Nb14  1  0.16666700  0.33333300  0.12500000  1.0
  W  W15  1  0.16666700  0.33333300  0.62500000  1.0

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