Mg6CdW

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1017021 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6CdW

MP-ID

mp-1017021

Elements

Sites

Density

4.5113

g/cm³

Volume

325.45

Å³

Cell a

4.9476

Cell b

6.1733

Cell c

10.6553

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
16.60	5.3416	100.0	(0,1,1)
16.64	5.3276	20.9	(0,0,2)
17.93	4.9476	3.7	(1,0,0)
24.52	3.6298	27.3	(1,1,1)
24.55	3.6254	37.1	(1,0,2)
28.93	3.0867	16.9	(0,2,0)
29.00	3.0786	2.4	(0,1,3)
33.55	2.6708	20.5	(0,2,2)
33.64	2.6638	10.3	(0,0,4)
34.24	2.6188	1.5	(1,2,0)
34.31	2.6139	42.7	(1,1,3)
36.32	2.4738	31.4	(2,0,0)
38.30	2.3502	81.4	(1,2,2)
38.38	2.3455	40.1	(1,0,4)
40.17	2.2448	22.4	(2,1,1)
40.19	2.2437	4.8	(2,0,2)
44.86	2.0204	7.3	(0,3,1)
44.95	2.0167	2.5	(0,2,4)
45.00	2.0144	7.2	(0,1,5)
47.08	1.9304	8.9	(2,2,0)
47.13	1.9284	1.4	(2,1,3)
48.68	1.8705	5.9	(1,3,1)
48.76	1.8675	13.7	(1,2,4)
48.81	1.8657	6.2	(1,1,5)

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Energy Properties

Formation Energy/atom

0.29892

eV/atom

Energy/atom

-2.66370

eV/atom

Energy above Hull

0.3244

eV/atom

Uncorrected Energy

-2.6637

eV/atom

Volume/atom

20.34

Å³

c/a Ratio

2.1536

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0203

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

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)

aaacfwof

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017021

Reference Citation

The crystal structure and related material properties of Mg6CdW were obtained from the Materials Project database (MP-ID: mp-1017021, 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   4.94761800
_cell_length_b   6.17329000
_cell_length_c   10.65528600
_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   325.44526043
_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  0.00000000  0.25157900  0.08250100  1.0
  Mg  Mg1  1  0.00000000  0.74842100  0.08250100  1.0
  Mg  Mg2  1  0.00000000  0.50000000  0.83446700  1.0
  Mg  Mg3  1  0.50000000  0.23570800  0.91122900  1.0
  Mg  Mg4  1  0.50000000  0.76429200  0.91122900  1.0
  Mg  Mg5  1  0.50000000  0.50000000  0.66667500  1.0
  Mg  Mg6  1  0.00000000  0.75157900  0.58250100  1.0
  Mg  Mg7  1  0.00000000  0.24842100  0.58250100  1.0
  Mg  Mg8  1  0.00000000  0.00000000  0.33446700  1.0
  Mg  Mg9  1  0.50000000  0.73570800  0.41122900  1.0
  Mg  Mg10  1  0.50000000  0.26429200  0.41122900  1.0
  Mg  Mg11  1  0.50000000  0.00000000  0.16667500  1.0
  Cd  Cd12  1  0.50000000  0.50000000  0.17368200  1.0
  Cd  Cd13  1  0.50000000  0.00000000  0.67368200  1.0
  W  W14  1  0.00000000  0.50000000  0.33771600  1.0
  W  W15  1  0.00000000  0.00000000  0.83771600  1.0

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