Mg6CdW

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1016638 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6CdW

MP-ID

mp-1016638

Elements

Sites

Density

4.5244

g/cm³

Volume

324.51

Å³

Cell a

4.8976

Cell b

6.1905

Cell c

10.7032

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
16.54	5.3587	11.9	(0,1,1)
16.57	5.3516	74.1	(0,0,2)
18.11	4.8976	57.8	(1,0,0)
24.63	3.6152	6.6	(1,1,1)
24.64	3.6130	53.8	(1,0,2)
28.84	3.0952	19.2	(0,2,0)
28.88	3.0911	2.8	(0,1,3)
33.44	2.6794	42.0	(0,2,2)
33.49	2.6758	20.6	(0,0,4)
34.27	2.6165	24.2	(1,2,0)
34.31	2.6140	3.4	(1,1,3)
36.70	2.4488	34.4	(2,0,0)
38.29	2.3506	100.0	(1,2,2)
38.33	2.3482	50.4	(1,0,4)
40.50	2.2273	2.7	(2,1,1)
40.51	2.2268	16.1	(2,0,2)
44.77	2.0243	10.6	(0,2,4)
47.33	1.9205	10.0	(2,2,0)
47.36	1.9195	1.6	(2,1,3)
48.63	1.8723	2.0	(1,3,1)
48.67	1.8708	19.8	(1,2,4)
48.70	1.8699	2.0	(1,1,5)
50.49	1.8076	26.1	(2,2,2)
50.52	1.8065	12.8	(2,0,4)

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Energy Properties

Formation Energy/atom

0.28925

eV/atom

Energy/atom

-2.67337

eV/atom

Energy above Hull

0.3147

eV/atom

Uncorrected Energy

-2.6734

eV/atom

Volume/atom

20.28

Å³

c/a Ratio

2.1854

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0024

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

1.0096

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.579%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3520

smaller = more stable mixing

VEC

3.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.442

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.589

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacfwaa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016638

Reference Citation

The crystal structure and related material properties of Mg6CdW were obtained from the Materials Project database (MP-ID: mp-1016638, 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_Mg6CdW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89763300
_cell_length_b   6.19047700
_cell_length_c   10.70322300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6CdW
_chemical_formula_sum   'Mg12 Cd2 W2'
_cell_volume   324.50764064
_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  0.25270800  0.08270400  1.0
  Mg  Mg1  1  0.50000000  0.74729200  0.08270400  1.0
  Mg  Mg2  1  0.00000000  0.23492900  0.91216400  1.0
  Mg  Mg3  1  0.00000000  0.76507100  0.91216400  1.0
  Mg  Mg4  1  0.00000000  0.50000000  0.17693700  1.0
  Mg  Mg5  1  0.00000000  0.50000000  0.66695600  1.0
  Mg  Mg6  1  0.50000000  0.75270800  0.58270400  1.0
  Mg  Mg7  1  0.50000000  0.24729200  0.58270400  1.0
  Mg  Mg8  1  0.00000000  0.73492900  0.41216400  1.0
  Mg  Mg9  1  0.00000000  0.26507100  0.41216400  1.0
  Mg  Mg10  1  0.00000000  0.00000000  0.67693700  1.0
  Mg  Mg11  1  0.00000000  0.00000000  0.16695600  1.0
  Cd  Cd12  1  0.50000000  0.50000000  0.83389300  1.0
  Cd  Cd13  1  0.50000000  0.00000000  0.33389300  1.0
  W  W14  1  0.50000000  0.50000000  0.33248400  1.0
  W  W15  1  0.50000000  0.00000000  0.83248400  1.0

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