Mg6CdB

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1017053 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6CdB

MP-ID

mp-1017053

Elements

Sites

Density

2.7376

g/cm³

Volume

326.39

Å³

Cell a

4.8062

Cell b

6.1424

Cell c

11.0561

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
16.03	5.5281	30.9	(0,0,2)
16.51	5.3694	38.6	(0,1,1)
18.46	4.8062	27.6	(1,0,0)
24.54	3.6271	19.1	(1,0,2)
24.86	3.5811	51.2	(1,1,1)
28.24	3.1602	24.2	(0,1,3)
29.08	3.0712	4.5	(0,2,0)
32.39	2.7640	24.6	(0,0,4)
33.38	2.6847	24.4	(0,2,2)
33.95	2.6405	9.7	(1,1,3)
34.66	2.5880	12.3	(1,2,0)
37.42	2.4031	32.3	(2,0,0)
37.54	2.3961	37.4	(1,0,4)
38.41	2.3438	100.0	(1,2,2)
40.95	2.2039	6.2	(2,0,2)
41.15	2.1935	8.0	(2,1,1)
43.50	2.0805	2.6	(0,1,5)
44.08	2.0545	6.4	(0,2,4)
45.03	2.0132	3.9	(0,3,1)
47.53	1.9129	11.1	(2,1,3)
47.63	1.9093	11.5	(1,1,5)
48.08	1.8926	2.1	(2,2,0)
48.17	1.8891	4.6	(1,2,4)
49.06	1.8569	7.4	(1,3,1)

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Energy Properties

Formation Energy/atom

0.33312

eV/atom

Energy/atom

-1.84466

eV/atom

Energy above Hull

0.3811

eV/atom

Uncorrected Energy

-1.8447

eV/atom

Volume/atom

20.40

Å³

c/a Ratio

2.3004

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0052

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

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

0.3663

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.264%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2558

smaller = more stable mixing

VEC

3.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.699

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)

aaacfwpa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017053

Reference Citation

The crystal structure and related material properties of Mg6CdB were obtained from the Materials Project database (MP-ID: mp-1017053, 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_Mg6CdB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.80622200
_cell_length_b   6.14238000
_cell_length_c   11.05610500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6CdB
_chemical_formula_sum   'Mg12 Cd2 B2'
_cell_volume   326.39437249
_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  0.27270300  0.10198000  1.0
  Mg  Mg1  1  0.00000000  0.72729700  0.10198000  1.0
  Mg  Mg2  1  0.00000000  0.00000000  0.33743600  1.0
  Mg  Mg3  1  0.50000000  0.75083100  0.42208300  1.0
  Mg  Mg4  1  0.50000000  0.24916900  0.42208300  1.0
  Mg  Mg5  1  0.50000000  0.00000000  0.16720200  1.0
  Mg  Mg6  1  0.00000000  0.77270300  0.60198000  1.0
  Mg  Mg7  1  0.00000000  0.22729700  0.60198000  1.0
  Mg  Mg8  1  0.00000000  0.50000000  0.83743600  1.0
  Mg  Mg9  1  0.50000000  0.25083100  0.92208300  1.0
  Mg  Mg10  1  0.50000000  0.74916900  0.92208300  1.0
  Mg  Mg11  1  0.50000000  0.50000000  0.66720200  1.0
  Cd  Cd12  1  0.00000000  0.50000000  0.35170000  1.0
  Cd  Cd13  1  0.00000000  0.00000000  0.85170000  1.0
  B  B14  1  0.50000000  0.50000000  0.09553600  1.0
  B  B15  1  0.50000000  0.00000000  0.59553600  1.0

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