Mg6CrCu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1022097 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6CrCu

MP-ID

mp-1022097

Elements

Sites

Density

2.7417

g/cm³

Volume

316.61

Å³

Cell a

4.9090

Cell b

6.1043

Cell c

10.5656

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
16.77	5.2856	32.0	(0,1,1)
16.78	5.2828	7.8	(0,0,2)
24.75	3.5969	5.5	(1,1,1)
24.76	3.5961	9.6	(1,0,2)
29.26	3.0522	5.0	(0,2,0)
33.92	2.6428	24.5	(0,2,2)
33.94	2.6414	12.2	(0,0,4)
34.62	2.5910	12.1	(1,1,3)
36.61	2.4545	39.3	(2,0,0)
38.69	2.3270	100.0	(1,2,2)
38.71	2.3260	49.8	(1,0,4)
40.52	2.2262	6.8	(2,1,1)
40.53	2.2260	1.7	(2,0,2)
45.39	1.9981	1.6	(0,3,1)
45.42	1.9969	1.4	(0,1,5)
47.54	1.9127	2.4	(2,2,0)
49.24	1.8506	2.0	(1,3,1)
49.25	1.8500	4.4	(1,2,4)
49.26	1.8497	2.5	(1,1,5)
50.76	1.7985	14.7	(2,2,2)
50.78	1.7980	7.4	(2,0,4)
55.41	1.6583	2.9	(1,3,3)
59.67	1.5496	1.3	(2,3,1)
59.70	1.5490	1.1	(2,1,5)

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Energy Properties

Formation Energy/atom

0.18470

eV/atom

Energy/atom

-2.75718

eV/atom

Energy above Hull

0.2217

eV/atom

Uncorrected Energy

-2.7572

eV/atom

Volume/atom

19.79

Å³

c/a Ratio

2.1523

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.2494

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.026060

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

1.0125

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.116%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2122

smaller = more stable mixing

VEC

3.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.853

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.681

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacgehl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022097

Reference Citation

The crystal structure and related material properties of Mg6CrCu were obtained from the Materials Project database (MP-ID: mp-1022097, 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_Mg6CrCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.90897900
_cell_length_b   6.10429900
_cell_length_c   10.56555200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6CrCu
_chemical_formula_sum   'Mg12 Cr2 Cu2'
_cell_volume   316.60601688
_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  0.25742000  0.08821800  1.0
  Mg  Mg1  1  0.00000000  0.74258000  0.08821800  1.0
  Mg  Mg2  1  0.00000000  0.50000000  0.83308800  1.0
  Mg  Mg3  1  0.50000000  0.24026500  0.91313300  1.0
  Mg  Mg4  1  0.50000000  0.75973500  0.91313300  1.0
  Mg  Mg5  1  0.50000000  0.50000000  0.66538100  1.0
  Mg  Mg6  1  0.00000000  0.75742000  0.58821800  1.0
  Mg  Mg7  1  0.00000000  0.24258000  0.58821800  1.0
  Mg  Mg8  1  0.00000000  0.00000000  0.33308800  1.0
  Mg  Mg9  1  0.50000000  0.74026500  0.41313300  1.0
  Mg  Mg10  1  0.50000000  0.25973500  0.41313300  1.0
  Mg  Mg11  1  0.50000000  0.00000000  0.16538100  1.0
  Cr  Cr12  1  0.50000000  0.50000000  0.16975000  1.0
  Cr  Cr13  1  0.50000000  0.00000000  0.66975000  1.0
  Cu  Cu14  1  0.00000000  0.50000000  0.32907900  1.0
  Cu  Cu15  1  0.00000000  0.00000000  0.82907900  1.0

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