Mg14WC

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026458 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14WC

MP-ID

mp-1026458

Elements

Sites

Density

2.7806

g/cm³

Volume

320.16

Å³

Cell a

6.2296

Cell b

6.2296

Cell c

9.5262

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
9.28	9.5262	50.8	(0,0,0,1)
16.43	5.3950	43.0	(1,0,-1,0)
18.63	4.7631	8.9	(0,0,0,2)
18.90	4.6944	69.9	(1,0,-1,1)
24.94	3.5706	21.1	(1,0,-1,2)
28.10	3.1754	6.1	(0,0,0,3)
28.66	3.1148	3.2	(2,-1,-1,0)
28.66	3.1148	6.5	(1,1,-2,0)
30.19	2.9606	8.4	(2,-1,-1,1)
30.19	2.9606	16.7	(1,1,-2,1)
32.72	2.7366	21.7	(1,0,-1,3)
33.21	2.6975	29.5	(2,0,-2,0)
34.40	2.6069	11.0	(2,-1,-1,2)
34.56	2.5955	11.7	(2,0,-2,1)
34.56	2.5955	5.9	(0,2,-2,1)
37.77	2.3815	22.8	(0,0,0,4)
38.35	2.3472	100.0	(2,0,-2,2)
40.57	2.2236	3.1	(2,-1,-1,3)
40.57	2.2236	6.3	(1,1,-2,3)
41.45	2.1787	8.4	(1,0,-1,4)
44.05	2.0558	5.2	(2,0,-2,3)
44.05	2.0558	2.6	(0,2,-2,3)
44.43	2.0391	3.6	(3,-1,-2,0)
45.49	1.9940	16.0	(3,-1,-2,1)

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Energy Properties

Formation Energy/atom

0.38930

eV/atom

Energy/atom

-7.09103

eV/atom

Energy above Hull

0.4085

eV/atom

Uncorrected Energy

-2.3936

eV/atom

Volume/atom

20.01

Å³

c/a Ratio

1.5292

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0098

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

0.063

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

0.4873

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.285%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3802

smaller = more stable mixing

VEC

2.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.101

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.663

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkle

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026458

Reference Citation

The crystal structure and related material properties of Mg14WC were obtained from the Materials Project database (MP-ID: mp-1026458, 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_Mg14WC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22960223
_cell_length_b   6.22960175
_cell_length_c   9.52616003
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000252
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14WC
_chemical_formula_sum   'Mg14 W1 C1'
_cell_volume   320.16149124
_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  0.17278352  0.83639126  0.12500000  1.0
  Mg  Mg1  1  0.16298556  0.83149228  0.62500000  1.0
  Mg  Mg2  1  0.66360874  0.32721648  0.12500000  1.0
  Mg  Mg3  1  0.66850772  0.33701444  0.62500000  1.0
  Mg  Mg4  1  0.66360874  0.83639126  0.12500000  1.0
  Mg  Mg5  1  0.66850772  0.83149228  0.62500000  1.0
  Mg  Mg6  1  0.32019987  0.17980013  0.38423714  1.0
  Mg  Mg7  1  0.32019987  0.17980013  0.86576286  1.0
  Mg  Mg8  1  0.32019987  0.64040075  0.38423714  1.0
  Mg  Mg9  1  0.32019987  0.64040075  0.86576286  1.0
  Mg  Mg10  1  0.85959925  0.17980013  0.38423714  1.0
  Mg  Mg11  1  0.85959925  0.17980013  0.86576286  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37009952  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87990048  1.0
  W  W14  1  0.16666700  0.33333300  0.12500000  1.0
  C  C15  1  0.16666700  0.33333300  0.62500000  1.0

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