Mg14ZnCr

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1028017 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg14ZnCr

MP-ID

mp-1028017

Elements

Sites

Density

2.1979

g/cm³

Volume

345.79

Å³

Cell a

6.2662

Cell b

6.2678

Cell c

10.1672

α Angle

90.00

β Angle

90.00

γ Angle

120.01

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
8.70	10.1672	28.2	(0,0,0,1)
16.34	5.4262	6.9	(1,0,-1,0)
17.44	5.0836	5.4	(0,0,0,2)
18.53	4.7871	9.8	(1,0,-1,1)
23.99	3.7099	4.5	(1,0,-1,2)
28.48	3.1339	1.6	(1,-2,1,0)
29.83	2.9948	2.6	(1,-2,1,1)
31.11	2.8745	2.2	(1,0,-1,3)
33.01	2.7138	24.9	(2,-2,0,0)
33.02	2.7131	13.1	(2,0,-2,0)
33.59	2.6677	2.1	(1,-2,1,2)
34.20	2.6220	3.6	(2,-2,0,1)
34.21	2.6214	1.9	(2,0,-2,1)
35.31	2.5418	38.9	(0,0,0,4)
37.57	2.3940	100.0	(2,-2,0,2)
37.58	2.3936	49.0	(2,0,-2,2)
39.14	2.3018	1.5	(1,0,-1,4)
39.15	2.3009	1.9	(1,-2,1,3)
42.68	2.1183	2.9	(2,-2,0,3)
42.69	2.1180	1.4	(2,0,-2,3)
44.56	2.0335	1.0	(0,0,0,5)
45.09	2.0107	1.8	(3,-2,-1,1)
47.77	1.9041	1.0	(1,0,-1,5)
47.82	1.9022	1.9	(3,-2,-1,2)

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Energy Properties

Formation Energy/atom

0.09590

eV/atom

Energy/atom

-2.01281

eV/atom

Energy above Hull

0.1092

eV/atom

Uncorrected Energy

-2.0128

eV/atom

Volume/atom

21.61

Å³

c/a Ratio

1.6226

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.1756

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012080

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

1.1020

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.171%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1141

smaller = more stable mixing

VEC

2.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.451

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.790

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgmtd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1028017

Reference Citation

The crystal structure and related material properties of Mg14ZnCr were obtained from the Materials Project database (MP-ID: mp-1028017, 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_Mg14ZnCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26615239
_cell_length_b   6.26774735
_cell_length_c   10.16722552
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00842557
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14ZnCr
_chemical_formula_sum   'Mg14 Zn1 Cr1'
_cell_volume   345.78698612
_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  0.16748161  0.33374031  0.62500000  1.0
  Mg  Mg1  1  0.16753151  0.83376525  0.62500000  1.0
  Mg  Mg2  1  0.66909102  0.33664002  0.12500000  1.0
  Mg  Mg3  1  0.66529575  0.33258154  0.62500000  1.0
  Mg  Mg4  1  0.66909102  0.83245000  0.12500000  1.0
  Mg  Mg5  1  0.66529575  0.83271322  0.62500000  1.0
  Mg  Mg6  1  0.32844271  0.16403598  0.36607640  1.0
  Mg  Mg7  1  0.32844271  0.16403598  0.88392360  1.0
  Mg  Mg8  1  0.32844271  0.66440773  0.36607640  1.0
  Mg  Mg9  1  0.32844271  0.66440773  0.88392360  1.0
  Mg  Mg10  1  0.83614013  0.16807057  0.37240229  1.0
  Mg  Mg11  1  0.83614013  0.16807057  0.87759771  1.0
  Mg  Mg12  1  0.83705773  0.66852936  0.37292389  1.0
  Mg  Mg13  1  0.83705773  0.66852936  0.87707611  1.0
  Zn  Zn14  1  0.16926426  0.33463163  0.12500000  1.0
  Cr  Cr15  1  0.16678251  0.83339075  0.12500000  1.0

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