Mg14ZrCd

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1027841 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14ZrCd

MP-ID

mp-1027841

Elements

Sites

Density

2.4980

g/cm³

Volume

361.56

Å³

Cell a

6.4083

Cell b

6.4083

Cell c

10.1663

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
8.70	10.1663	1.0	(0,0,0,1)
15.97	5.5498	61.4	(1,0,-1,0)
17.45	5.0831	16.1	(0,0,0,2)
18.21	4.8712	1.5	(1,0,-1,1)
23.74	3.7485	45.0	(1,0,-1,2)
27.84	3.2042	5.3	(2,-1,-1,0)
27.84	3.2042	10.5	(1,1,-2,0)
32.26	2.7749	43.5	(2,0,-2,0)
33.05	2.7106	20.0	(2,-1,-1,2)
35.31	2.5416	36.8	(0,0,0,4)
36.91	2.4356	100.0	(2,0,-2,2)
36.91	2.4356	50.0	(0,2,-2,2)
38.98	2.3108	13.2	(1,0,-1,4)
43.13	2.0976	2.9	(3,-1,-2,0)
43.13	2.0976	5.8	(2,1,-3,0)
45.56	1.9912	8.0	(2,-1,-1,4)
46.85	1.9390	16.0	(3,-1,-2,2)
48.58	1.8742	17.7	(2,0,-2,4)
48.58	1.8742	8.9	(0,2,-2,4)
49.26	1.8499	2.1	(3,0,-3,0)
49.26	1.8499	1.1	(0,3,-3,0)
52.65	1.7384	5.2	(3,0,-3,2)
56.81	1.6205	3.9	(1,0,-1,6)
56.92	1.6178	7.4	(3,-1,-2,4)

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Energy Properties

Formation Energy/atom

0.02682

eV/atom

Energy/atom

-1.99407

eV/atom

Energy above Hull

0.0431

eV/atom

Uncorrected Energy

-1.9941

eV/atom

Volume/atom

22.60

Å³

c/a Ratio

1.5864

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

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 · 0.875

Element Family

Alkali-AlkEarth

Solute Fraction

0.125

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.4634

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

3.8528

J/mol·K

Ω Parameter

0.6783

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

1.366%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0918

smaller = more stable mixing

VEC

2.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.554

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.794

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgmmj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027841

Reference Citation

The crystal structure and related material properties of Mg14ZrCd were obtained from the Materials Project database (MP-ID: mp-1027841, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Mg14ZrCd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.40830735
_cell_length_b   6.40830682
_cell_length_c   10.16626333
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000277
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14ZrCd
_chemical_formula_sum   'Mg14 Zr1 Cd1'
_cell_volume   361.55852367
_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  0.17196762  0.83598331  0.12500000  1.0
  Mg  Mg1  1  0.16522966  0.83261433  0.62500000  1.0
  Mg  Mg2  1  0.66401669  0.32803238  0.12500000  1.0
  Mg  Mg3  1  0.66738567  0.33477034  0.62500000  1.0
  Mg  Mg4  1  0.66401669  0.83598331  0.12500000  1.0
  Mg  Mg5  1  0.66738567  0.83261433  0.62500000  1.0
  Mg  Mg6  1  0.33046345  0.16953655  0.37507174  1.0
  Mg  Mg7  1  0.33046345  0.16953655  0.87492826  1.0
  Mg  Mg8  1  0.33046345  0.66092790  0.37507174  1.0
  Mg  Mg9  1  0.33046345  0.66092790  0.87492826  1.0
  Mg  Mg10  1  0.83907210  0.16953655  0.37507174  1.0
  Mg  Mg11  1  0.83907210  0.16953655  0.87492826  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37258669  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87741331  1.0
  Zr  Zr14  1  0.16666700  0.33333300  0.12500000  1.0
  Cd  Cd15  1  0.16666700  0.33333300  0.62500000  1.0

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