Mg6CdC

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1017207 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6CdC

MP-ID

mp-1017207

Elements

Sites

Density

2.7320

g/cm³

Volume

164.26

Å³

Cell a

6.4220

Cell b

6.4220

Cell c

4.6181

α Angle

90.00

β Angle

90.00

γ Angle

120.41

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
15.90	5.5730	31.5	(1,-1,0,0)
16.00	5.5386	37.3	(1,0,-1,0)
19.22	4.6181	22.6	(0,0,0,1)
25.04	3.5559	16.3	(1,-1,0,1)
25.11	3.5469	48.2	(1,0,-1,1)
27.78	3.2109	27.3	(2,-1,-1,0)
27.96	3.1912	5.7	(1,1,-2,0)
32.12	2.7865	27.2	(2,-2,0,0)
32.33	2.7693	18.2	(2,0,-2,0)
34.01	2.6363	14.8	(2,-1,-1,1)
34.15	2.6254	12.5	(1,1,-2,1)
37.70	2.3858	24.9	(2,-2,0,1)
37.88	2.3750	100.0	(2,0,-2,1)
39.01	2.3091	27.6	(0,0,0,2)
42.37	2.1332	5.5	(1,-1,0,2)
42.41	2.1313	6.8	(1,0,-1,2)
42.98	2.1045	2.5	(3,-2,-1,0)
43.10	2.0989	5.6	(3,-1,-2,0)
43.30	2.0897	5.9	(2,1,-3,0)
47.48	1.9151	13.9	(3,-2,-1,1)
47.59	1.9108	6.1	(3,-1,-2,1)
47.77	1.9039	7.5	(2,1,-3,1)
48.56	1.8747	10.9	(2,-1,-1,2)
48.67	1.8707	2.3	(1,1,-2,2)

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Energy Properties

Formation Energy/atom

0.45891

eV/atom

Energy/atom

-2.03781

eV/atom

Energy above Hull

0.4844

eV/atom

Uncorrected Energy

-2.0378

eV/atom

Volume/atom

20.53

Å³

c/a Ratio

0.7191

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

0.3438

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.306%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4114

smaller = more stable mixing

VEC

3.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.134

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)

aaadbdkp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017207

Reference Citation

The crystal structure and related material properties of Mg6CdC were obtained from the Materials Project database (MP-ID: mp-1017207, 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_Mg6CdC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.42200873
_cell_length_b   6.42200873
_cell_length_c   4.61811700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.40795996
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6CdC
_chemical_formula_sum   'Mg6 Cd1 C1'
_cell_volume   164.26207202
_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  0.17995400  0.39956100  0.00000000  1.0
  Mg  Mg1  1  0.60043900  0.82004600  0.00000000  1.0
  Mg  Mg2  1  0.66524700  0.33475300  0.00000000  1.0
  Mg  Mg3  1  0.33244000  0.17967900  0.50000000  1.0
  Mg  Mg4  1  0.82032100  0.66756000  0.50000000  1.0
  Mg  Mg5  1  0.84058200  0.15941800  0.50000000  1.0
  Cd  Cd6  1  0.12921800  0.87078200  0.00000000  1.0
  C  C7  1  0.43179900  0.56820100  0.50000000  1.0

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