Mg6MoW

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1016628 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6MoW

MP-ID

mp-1016628

Elements

Sites

Density

4.6449

g/cm³

Volume

304.31

Å³

Cell a

4.9048

Cell b

5.7173

Cell c

10.8518

α Angle

90.00

β Angle

90.00

γ Angle

90.00

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
16.34	5.4259	93.7	(0,0,2)
17.53	5.0582	18.0	(0,1,1)
18.09	4.9048	66.8	(1,0,0)
24.46	3.6385	59.0	(1,0,2)
25.29	3.5212	15.5	(1,1,1)
29.22	3.0568	5.5	(0,1,3)
31.29	2.8586	17.7	(0,2,0)
33.02	2.7130	20.7	(0,0,4)
34.57	2.5942	7.2	(1,1,3)
35.49	2.5291	47.2	(0,2,2)
36.38	2.4698	23.7	(1,2,0)
36.64	2.4524	42.3	(2,0,0)
37.90	2.3740	69.2	(1,0,4)
40.11	2.2479	100.0	(1,2,2)
40.36	2.2348	19.7	(2,0,2)
40.90	2.2067	4.7	(2,1,1)
44.66	2.0291	1.9	(0,1,5)
46.13	1.9678	10.6	(0,2,4)
47.53	1.9129	3.2	(2,1,3)
48.50	1.8770	1.5	(0,3,1)
48.56	1.8750	3.0	(1,1,5)
48.94	1.8613	10.3	(2,2,0)
49.94	1.8263	22.3	(1,2,4)
50.14	1.8193	12.7	(2,0,4)

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Energy Properties

Formation Energy/atom

0.41560

eV/atom

Energy/atom

-3.78272

eV/atom

Energy above Hull

0.4170

eV/atom

Uncorrected Energy

-3.7827

eV/atom

Volume/atom

19.02

Å³

c/a Ratio

2.2125

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

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 · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

2.2918

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.876%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4144

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.046

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.629

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacfwbg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016628

Reference Citation

The crystal structure and related material properties of Mg6MoW were obtained from the Materials Project database (MP-ID: mp-1016628, 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_Mg6MoW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.90482700
_cell_length_b   5.71727700
_cell_length_c   10.85178800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6MoW
_chemical_formula_sum   'Mg12 Mo2 W2'
_cell_volume   304.30860192
_cell_formula_units_Z   2
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  0.50000000  0.25005000  0.42314200  1.0
  Mg  Mg1  1  0.50000000  0.74995000  0.42314200  1.0
  Mg  Mg2  1  0.00000000  0.74970700  0.08658300  1.0
  Mg  Mg3  1  0.00000000  0.25029300  0.08658300  1.0
  Mg  Mg4  1  0.00000000  0.00000000  0.31685700  1.0
  Mg  Mg5  1  0.00000000  0.50000000  0.31684400  1.0
  Mg  Mg6  1  0.50000000  0.75005000  0.92314200  1.0
  Mg  Mg7  1  0.50000000  0.24995000  0.92314200  1.0
  Mg  Mg8  1  0.00000000  0.24970700  0.58658300  1.0
  Mg  Mg9  1  0.00000000  0.75029300  0.58658300  1.0
  Mg  Mg10  1  0.00000000  0.50000000  0.81685700  1.0
  Mg  Mg11  1  0.00000000  0.00000000  0.81684400  1.0
  Mo  Mo12  1  0.50000000  0.00000000  0.17375500  1.0
  Mo  Mo13  1  0.50000000  0.50000000  0.67375500  1.0
  W  W14  1  0.50000000  0.50000000  0.17308900  1.0
  W  W15  1  0.50000000  0.00000000  0.67308900  1.0

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