Mg6WC

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1017054 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6WC

MP-ID

mp-1017054

Elements

Sites

Density

4.0287

g/cm³

Volume

281.67

Å³

Cell a

4.8321

Cell b

5.4231

Cell c

10.7488

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
16.49	5.3744	50.0	(0,0,2)
18.32	4.8418	100.0	(0,1,1)
18.36	4.8321	34.8	(1,0,0)
24.78	3.5933	30.2	(1,0,2)
26.05	3.4202	88.8	(1,1,1)
29.89	2.9894	29.4	(0,1,3)
33.04	2.7115	8.3	(0,2,0)
33.34	2.6872	10.0	(0,0,4)
35.31	2.5422	44.3	(1,1,3)
37.14	2.4209	36.6	(0,2,2)
37.22	2.4160	36.6	(2,0,0)
38.05	2.3647	11.3	(1,2,0)
38.33	2.3485	63.9	(1,0,4)
40.96	2.2036	10.3	(2,0,2)
41.73	2.1644	70.2	(1,2,2)
41.78	2.1618	26.0	(2,1,1)
45.38	1.9985	11.8	(0,1,5)
47.64	1.9087	5.6	(0,2,4)
48.44	1.8791	16.3	(2,1,3)
49.35	1.8468	14.7	(1,1,5)
50.60	1.8039	5.0	(2,2,0)
50.82	1.7966	6.1	(2,0,4)
50.98	1.7915	1.7	(0,0,6)
51.25	1.7827	6.8	(0,3,1)

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Energy Properties

Formation Energy/atom

0.81618

eV/atom

Energy/atom

-9.97518

eV/atom

Energy above Hull

0.8546

eV/atom

Uncorrected Energy

-3.1494

eV/atom

Volume/atom

17.60

Å³

c/a Ratio

2.2245

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0095

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 · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.125

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

0.5120

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.596%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4981

smaller = more stable mixing

VEC

2.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.495

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)

aaacfwpc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017054

Reference Citation

The crystal structure and related material properties of Mg6WC were obtained from the Materials Project database (MP-ID: mp-1017054, 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_Mg6WC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83207000
_cell_length_b   5.42308600
_cell_length_c   10.74875000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6WC
_chemical_formula_sum   'Mg12 W2 C2'
_cell_volume   281.66810414
_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  0.24876300  0.43086800  1.0
  Mg  Mg1  1  0.50000000  0.75123700  0.43086800  1.0
  Mg  Mg2  1  0.00000000  0.75672300  0.07862700  1.0
  Mg  Mg3  1  0.00000000  0.24327700  0.07862700  1.0
  Mg  Mg4  1  0.00000000  0.00000000  0.32450600  1.0
  Mg  Mg5  1  0.00000000  0.50000000  0.30607400  1.0
  Mg  Mg6  1  0.50000000  0.74876300  0.93086800  1.0
  Mg  Mg7  1  0.50000000  0.25123700  0.93086800  1.0
  Mg  Mg8  1  0.00000000  0.25672300  0.57862700  1.0
  Mg  Mg9  1  0.00000000  0.74327700  0.57862700  1.0
  Mg  Mg10  1  0.00000000  0.50000000  0.82450600  1.0
  Mg  Mg11  1  0.00000000  0.00000000  0.80607400  1.0
  W  W12  1  0.50000000  0.00000000  0.18148500  1.0
  W  W13  1  0.50000000  0.50000000  0.68148500  1.0
  C  C14  1  0.50000000  0.50000000  0.16894100  1.0
  C  C15  1  0.50000000  0.00000000  0.66894100  1.0

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