Mg6CdSb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1017186 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6CdSb

MP-ID

mp-1017186

Elements

Sites

Density

3.4046

g/cm³

Volume

370.67

Å³

Cell a

5.3111

Cell b

6.4773

Cell c

10.7749

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
16.45	5.3875	49.2	(0,0,2)
16.69	5.3111	47.7	(1,0,0)
23.52	3.7822	43.2	(1,0,2)
27.54	3.2386	14.6	(0,2,0)
32.25	2.7757	36.5	(0,2,2)
32.38	2.7651	19.2	(1,2,0)
33.26	2.6937	16.7	(0,0,4)
33.75	2.6556	38.7	(2,0,0)
36.53	2.4600	100.0	(1,2,2)
37.43	2.4024	46.8	(1,0,4)
37.77	2.3819	12.6	(2,0,2)
43.71	2.0710	8.3	(0,2,4)
44.10	2.0535	8.1	(2,2,0)
47.10	1.9295	13.2	(1,2,4)
47.38	1.9188	24.3	(2,2,2)
48.12	1.8911	11.6	(2,0,4)
50.84	1.7958	2.6	(0,0,6)
51.63	1.7704	2.5	(3,0,0)
53.89	1.7012	4.4	(1,0,6)
54.56	1.6819	4.2	(3,0,2)
56.34	1.6331	7.7	(2,2,4)
56.86	1.6193	8.2	(0,4,0)
58.80	1.5705	14.8	(0,2,6)
59.51	1.5534	3.2	(3,2,0)

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Energy Properties

Formation Energy/atom

-0.05746

eV/atom

Energy/atom

-1.91643

eV/atom

Energy above Hull

0.1018

eV/atom

Uncorrected Energy

-1.8924

eV/atom

Volume/atom

23.17

Å³

c/a Ratio

2.0287

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0026

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

0.2946

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.445%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2587

smaller = more stable mixing

VEC

3.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.261

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.721

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacfwua

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017186

Reference Citation

The crystal structure and related material properties of Mg6CdSb were obtained from the Materials Project database (MP-ID: mp-1017186, 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_Mg6CdSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31113100
_cell_length_b   6.47727200
_cell_length_c   10.77490400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6CdSb
_chemical_formula_sum   'Mg12 Cd2 Sb2'
_cell_volume   370.67436968
_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  0.24946000  0.58371200  1.0
  Mg  Mg1  1  0.00000000  0.75054000  0.58371200  1.0
  Mg  Mg2  1  0.50000000  0.25147300  0.41675900  1.0
  Mg  Mg3  1  0.50000000  0.74852700  0.41675900  1.0
  Mg  Mg4  1  0.50000000  0.00000000  0.66690100  1.0
  Mg  Mg5  1  0.50000000  0.00000000  0.16611800  1.0
  Mg  Mg6  1  0.00000000  0.74946000  0.08371200  1.0
  Mg  Mg7  1  0.00000000  0.25054000  0.08371200  1.0
  Mg  Mg8  1  0.50000000  0.75147300  0.91675900  1.0
  Mg  Mg9  1  0.50000000  0.24852700  0.91675900  1.0
  Mg  Mg10  1  0.50000000  0.50000000  0.16690100  1.0
  Mg  Mg11  1  0.50000000  0.50000000  0.66611800  1.0
  Cd  Cd12  1  0.00000000  0.00000000  0.83272400  1.0
  Cd  Cd13  1  0.00000000  0.50000000  0.33272400  1.0
  Sb  Sb14  1  0.00000000  0.00000000  0.33331800  1.0
  Sb  Sb15  1  0.00000000  0.50000000  0.83331800  1.0

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