Mg6MnCu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1023169 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6MnCu

MP-ID

mp-1023169

Elements

Sites

Density

2.7794

g/cm³

Volume

315.83

Å³

Cell a

4.8400

Cell b

6.1692

Cell c

10.5773

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
16.64	5.3290	1.0	(0,1,1)
16.76	5.2886	21.5	(0,0,2)
18.33	4.8400	15.1	(1,0,0)
24.94	3.5705	12.5	(1,0,2)
28.95	3.0846	5.0	(0,2,0)
33.64	2.6645	29.1	(0,2,2)
33.90	2.6443	14.2	(0,0,4)
34.48	2.6012	6.3	(1,2,0)
37.15	2.4200	36.4	(2,0,0)
38.57	2.3342	100.0	(1,2,2)
38.81	2.3206	49.0	(1,0,4)
41.01	2.2006	4.4	(2,0,2)
45.16	2.0076	2.0	(0,2,4)
47.77	1.9040	2.3	(2,2,0)
49.13	1.8544	5.7	(1,2,4)
50.98	1.7914	16.8	(2,2,2)
51.17	1.7852	8.3	(2,0,4)
55.47	1.6564	1.5	(1,0,6)
59.86	1.5451	1.6	(2,2,4)
59.98	1.5423	8.3	(0,4,0)
60.49	1.5306	15.9	(0,2,6)
62.75	1.4806	1.1	(0,4,2)
63.78	1.4593	1.9	(1,2,6)
65.98	1.4159	1.3	(1,4,2)

Get direct link

Energy Properties

Formation Energy/atom

0.14312

eV/atom

Energy/atom

-2.73739

eV/atom

Energy above Hull

0.1801

eV/atom

Uncorrected Energy

-2.7374

eV/atom

Volume/atom

19.74

Å³

c/a Ratio

2.1854

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.7377

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.024500

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

6.4332

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.268%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1999

smaller = more stable mixing

VEC

3.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.709

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacgfze

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1023169

Reference Citation

The crystal structure and related material properties of Mg6MnCu were obtained from the Materials Project database (MP-ID: mp-1023169, 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_Mg6MnCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84000300
_cell_length_b   6.16920000
_cell_length_c   10.57726300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6MnCu
_chemical_formula_sum   'Mg12 Mn2 Cu2'
_cell_volume   315.82593011
_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  0.50000000  0.24822000  0.58336500  1.0
  Mg  Mg1  1  0.50000000  0.75178000  0.58336500  1.0
  Mg  Mg2  1  0.00000000  0.24819900  0.41170000  1.0
  Mg  Mg3  1  0.00000000  0.75180100  0.41170000  1.0
  Mg  Mg4  1  0.00000000  0.00000000  0.67109500  1.0
  Mg  Mg5  1  0.00000000  0.00000000  0.17236600  1.0
  Mg  Mg6  1  0.50000000  0.74822000  0.08336500  1.0
  Mg  Mg7  1  0.50000000  0.25178000  0.08336500  1.0
  Mg  Mg8  1  0.00000000  0.74819900  0.91170000  1.0
  Mg  Mg9  1  0.00000000  0.25180100  0.91170000  1.0
  Mg  Mg10  1  0.00000000  0.50000000  0.17109500  1.0
  Mg  Mg11  1  0.00000000  0.50000000  0.67236600  1.0
  Mn  Mn12  1  0.50000000  0.00000000  0.83252500  1.0
  Mn  Mn13  1  0.50000000  0.50000000  0.33252500  1.0
  Cu  Cu14  1  0.50000000  0.00000000  0.33388700  1.0
  Cu  Cu15  1  0.50000000  0.50000000  0.83388700  1.0

Get direct link