Mg3ZnC

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-10185 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Mg3ZnC

MP-ID

mp-10185

Elements

Sites

Density

2.9168

g/cm³

Volume

85.59

Å³

Cell a

4.4069

Cell b

4.4069

Cell c

4.4069

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 14)

2θ	d (Å)	I	hkl
20.15	4.4069	16.9	(1,0,0)
28.65	3.1162	44.6	(1,1,0)
35.28	2.5443	100.0	(1,1,1)
40.96	2.2035	64.5	(2,0,0)
46.05	1.9708	9.7	(2,1,0)
50.74	1.7991	16.1	(2,1,1)
59.31	1.5581	40.3	(2,2,0)
63.31	1.4690	4.7	(2,2,1)
67.17	1.3936	6.3	(3,1,0)
70.93	1.3287	36.5	(3,1,1)
74.60	1.2722	12.9	(2,2,2)
78.21	1.2223	2.0	(3,2,0)
81.77	1.1778	7.1	(3,2,1)
88.81	1.1017	6.0	(4,0,0)

Get direct link

Energy Properties

Formation Energy/atom

0.19326

eV/atom

Energy/atom

-2.88317

eV/atom

Energy above Hull

0.2358

eV/atom

Uncorrected Energy

-2.8832

eV/atom

Volume/atom

17.12

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

62.165

GPa

G_VRH

37.249

GPa

Young's Modulus E

93.143

GPa

Poisson Ratio ν

0.250

Pugh Ratio K/G

1.669

Vickers Hardness Est.

6.118

GPa

Ductility

Ductile

Anisotropy

0.171

Lame λ

37.332

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.600

Element Family

Alkali-AlkEarth

Solute Fraction

0.400

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.4350

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.310%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4804

smaller = more stable mixing

VEC

4.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.462

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.582

Family

Mg-based Alloy

Matrix Element

Mg · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1710

Homogeneous Poisson ν

0.2500

Debye Temperature

458.2

Sound Velocity

3,967.5

m/s

Homogeneity

0.2500

Related Tasks

Related computation task IDs (5)

aaadmtze aaadrmvi aaaeulkq aaafaxld aaafcaww

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10185

Reference Citation

The crystal structure and related material properties of Mg3ZnC were obtained from the Materials Project database (MP-ID: mp-10185, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Mg3ZnC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.40693100
_cell_length_b   4.40693100
_cell_length_c   4.40693100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3ZnC
_chemical_formula_sum   'Mg3 Zn1 C1'
_cell_volume   85.58718692
_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  0.00000000  0.50000000  0.50000000  1.0
  Mg  Mg1  1  0.50000000  0.50000000  0.00000000  1.0
  Mg  Mg2  1  0.50000000  0.00000000  0.50000000  1.0
  Zn  Zn3  1  0.00000000  0.00000000  0.00000000  1.0
  C  C4  1  0.50000000  0.50000000  0.50000000  1.0

Get direct link