Mg6ZrCo

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1022513 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6ZrCo

MP-ID

mp-1022513

Elements

Sites

Density

3.0050

g/cm³

Volume

327.12

Å³

Cell a

4.8165

Cell b

6.1229

Cell c

11.0921

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
15.98	5.5461	34.8	(0,0,2)
16.54	5.3605	84.0	(0,1,1)
18.42	4.8165	3.0	(1,0,0)
24.48	3.6366	12.3	(1,0,2)
24.85	3.5827	9.0	(1,1,1)
28.19	3.1651	11.5	(0,1,3)
29.17	3.0615	10.8	(0,2,0)
32.28	2.7730	2.0	(0,0,4)
33.43	2.6802	56.9	(0,2,2)
33.89	2.6451	19.9	(1,1,3)
34.72	2.5837	1.2	(1,2,0)
37.34	2.4083	48.6	(2,0,0)
37.42	2.4032	87.8	(1,0,4)
38.44	2.3420	100.0	(1,2,2)
40.85	2.2090	6.3	(2,0,2)
41.09	2.1967	16.3	(2,1,1)
44.06	2.0553	1.3	(0,2,4)
45.17	2.0073	5.2	(0,3,1)
47.44	1.9165	5.3	(2,1,3)
47.50	1.9140	15.7	(1,1,5)
48.07	1.8928	5.2	(2,2,0)
48.14	1.8904	10.6	(1,2,4)
49.17	1.8528	2.3	(1,3,1)
50.17	1.8183	1.1	(2,0,4)

Get direct link

Energy Properties

Formation Energy/atom

0.13708

eV/atom

Energy/atom

-3.04592

eV/atom

Energy above Hull

0.2069

eV/atom

Uncorrected Energy

-3.0459

eV/atom

Volume/atom

20.44

Å³

c/a Ratio

2.3030

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0064

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

0.000

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

0.4502

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.438%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1877

smaller = more stable mixing

VEC

3.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.022

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.691

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacgfag

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022513

Reference Citation

The crystal structure and related material properties of Mg6ZrCo were obtained from the Materials Project database (MP-ID: mp-1022513, 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_Mg6ZrCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81649800
_cell_length_b   6.12294200
_cell_length_c   11.09214100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6ZrCo
_chemical_formula_sum   'Mg12 Zr2 Co2'
_cell_volume   327.11985981
_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  0.25870100  0.07500500  1.0
  Mg  Mg1  1  0.00000000  0.74129900  0.07500500  1.0
  Mg  Mg2  1  0.00000000  0.00000000  0.33349500  1.0
  Mg  Mg3  1  0.50000000  0.74440000  0.42006900  1.0
  Mg  Mg4  1  0.50000000  0.25560000  0.42006900  1.0
  Mg  Mg5  1  0.50000000  0.00000000  0.17230300  1.0
  Mg  Mg6  1  0.00000000  0.75870100  0.57500500  1.0
  Mg  Mg7  1  0.00000000  0.24129900  0.57500500  1.0
  Mg  Mg8  1  0.00000000  0.50000000  0.83349500  1.0
  Mg  Mg9  1  0.50000000  0.24440000  0.92006900  1.0
  Mg  Mg10  1  0.50000000  0.75560000  0.92006900  1.0
  Mg  Mg11  1  0.50000000  0.50000000  0.67230300  1.0
  Zr  Zr12  1  0.00000000  0.50000000  0.30879700  1.0
  Zr  Zr13  1  0.00000000  0.00000000  0.80879700  1.0
  Co  Co14  1  0.50000000  0.50000000  0.19525800  1.0
  Co  Co15  1  0.50000000  0.00000000  0.69525800  1.0

Get direct link