Mg14ZrC

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1027875 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14ZrC

MP-ID

mp-1027875

Elements

Sites

Density

2.1759

g/cm³

Volume

338.45

Å³

Cell a

6.2851

Cell b

6.2851

Cell c

9.8934

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
8.94	9.8934	15.1	(0,0,0,1)
16.28	5.4431	12.0	(1,0,-1,0)
17.93	4.9467	2.3	(0,0,0,2)
18.61	4.7690	22.1	(1,0,-1,1)
24.31	3.6608	3.6	(1,0,-1,2)
27.04	3.2978	3.5	(0,0,0,3)
28.40	3.1426	2.2	(2,-1,-1,0)
29.83	2.9951	3.3	(2,-1,-1,1)
29.83	2.9951	6.6	(1,1,-2,1)
31.72	2.8205	10.7	(1,0,-1,3)
32.91	2.7215	17.2	(2,0,-2,0)
32.91	2.7215	8.6	(0,2,-2,0)
33.79	2.6526	2.2	(2,-1,-1,2)
34.17	2.6241	4.3	(2,0,-2,1)
34.17	2.6241	2.2	(0,2,-2,1)
36.32	2.4734	24.0	(0,0,0,4)
37.73	2.3845	100.0	(2,0,-2,2)
39.62	2.2750	1.9	(2,-1,-1,3)
40.04	2.2518	2.1	(1,0,-1,4)
43.09	2.0991	1.5	(2,0,-2,3)
45.01	2.0142	3.6	(3,-1,-2,1)
45.01	2.0142	1.8	(1,2,-3,1)
46.74	1.9436	1.1	(2,-1,-1,4)
47.89	1.8996	3.9	(3,-1,-2,2)

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Energy Properties

Formation Energy/atom

0.31113

eV/atom

Energy/atom

-2.22670

eV/atom

Energy above Hull

0.4115

eV/atom

Uncorrected Energy

-2.2267

eV/atom

Volume/atom

21.15

Å³

c/a Ratio

1.5741

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0062

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 · 0.875

Element Family

Alkali-AlkEarth

Solute Fraction

0.125

Interstitial Fraction

0.063

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

0.4108

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.978%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2999

smaller = more stable mixing

VEC

2.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.063

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.663

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgmnr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027875

Reference Citation

The crystal structure and related material properties of Mg14ZrC were obtained from the Materials Project database (MP-ID: mp-1027875, 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_Mg14ZrC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.28510754
_cell_length_b   6.28510705
_cell_length_c   9.89338495
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000258
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14ZrC
_chemical_formula_sum   'Mg14 Zr1 C1'
_cell_volume   338.45498909
_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  0.17911320  0.83955610  0.12500000  1.0
  Mg  Mg1  1  0.15966618  0.82983259  0.62500000  1.0
  Mg  Mg2  1  0.66044390  0.32088680  0.12500000  1.0
  Mg  Mg3  1  0.67016741  0.34033382  0.62500000  1.0
  Mg  Mg4  1  0.66044390  0.83955610  0.12500000  1.0
  Mg  Mg5  1  0.67016741  0.82983259  0.62500000  1.0
  Mg  Mg6  1  0.32185294  0.17814706  0.39043758  1.0
  Mg  Mg7  1  0.32185294  0.17814706  0.85956242  1.0
  Mg  Mg8  1  0.32185294  0.64370688  0.39043758  1.0
  Mg  Mg9  1  0.32185294  0.64370688  0.85956242  1.0
  Mg  Mg10  1  0.85629312  0.17814706  0.39043758  1.0
  Mg  Mg11  1  0.85629312  0.17814706  0.85956242  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.36406718  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.88593282  1.0
  Zr  Zr14  1  0.16666700  0.33333300  0.12500000  1.0
  C  C15  1  0.16666700  0.33333300  0.62500000  1.0

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