Mg6MnCr

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1022971 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6MnCr

MP-ID

mp-1022971

Elements

Sites

Density

2.5722

g/cm³

Volume

326.36

Å³

Cell a

4.9477

Cell b

6.2255

Cell c

10.5955

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
16.73	5.2978	15.4	(0,0,2)
17.93	4.9477	11.5	(1,0,0)
24.62	3.6160	9.4	(1,0,2)
28.68	3.1127	3.6	(0,2,0)
33.39	2.6838	27.4	(0,2,2)
33.84	2.6489	13.3	(0,0,4)
34.03	2.6347	4.5	(1,2,0)
36.31	2.4738	37.8	(2,0,0)
38.15	2.3591	100.0	(1,2,2)
38.55	2.3353	48.1	(1,0,4)
40.23	2.2415	3.1	(2,0,2)
44.93	2.0173	1.4	(0,2,4)
46.91	1.9367	1.6	(2,2,0)
48.75	1.8680	3.8	(1,2,4)
50.15	1.8190	16.1	(2,2,2)
50.48	1.8080	8.0	(2,0,4)
59.09	1.5634	1.1	(2,2,4)
59.38	1.5564	8.2	(0,4,0)
60.25	1.5360	15.6	(0,2,6)
63.41	1.4669	1.2	(1,2,6)
66.55	1.4051	17.3	(3,2,2)
66.82	1.4000	8.5	(3,0,4)
70.13	1.3419	2.7	(0,4,4)
71.19	1.3244	1.3	(0,0,8)

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Energy Properties

Formation Energy/atom

0.27069

eV/atom

Energy/atom

-3.30404

eV/atom

Energy above Hull

0.2707

eV/atom

Uncorrected Energy

-3.3040

eV/atom

Volume/atom

20.40

Å³

c/a Ratio

2.1415

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.4984

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.047490

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

10.9134

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.268%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1307

smaller = more stable mixing

VEC

3.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.647

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.648

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacgfpy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022971

Reference Citation

The crystal structure and related material properties of Mg6MnCr were obtained from the Materials Project database (MP-ID: mp-1022971, 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_Mg6MnCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94766700
_cell_length_b   6.22548000
_cell_length_c   10.59554000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6MnCr
_chemical_formula_sum   'Mg12 Mn2 Cr2'
_cell_volume   326.35960558
_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  0.25000300  0.58254100  1.0
  Mg  Mg1  1  0.00000000  0.74999700  0.58254100  1.0
  Mg  Mg2  1  0.50000000  0.25015100  0.41315200  1.0
  Mg  Mg3  1  0.50000000  0.74984900  0.41315200  1.0
  Mg  Mg4  1  0.50000000  0.00000000  0.67027100  1.0
  Mg  Mg5  1  0.50000000  0.00000000  0.17019100  1.0
  Mg  Mg6  1  0.00000000  0.75000300  0.08254100  1.0
  Mg  Mg7  1  0.00000000  0.24999700  0.08254100  1.0
  Mg  Mg8  1  0.50000000  0.75015100  0.91315200  1.0
  Mg  Mg9  1  0.50000000  0.24984900  0.91315200  1.0
  Mg  Mg10  1  0.50000000  0.50000000  0.17027100  1.0
  Mg  Mg11  1  0.50000000  0.50000000  0.67019100  1.0
  Mn  Mn12  1  0.00000000  0.00000000  0.83419400  1.0
  Mn  Mn13  1  0.00000000  0.50000000  0.33419400  1.0
  Cr  Cr14  1  0.00000000  0.00000000  0.33396200  1.0
  Cr  Cr15  1  0.00000000  0.50000000  0.83396200  1.0

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