Mg6MnCr

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1022934 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6MnCr

MP-ID

mp-1022934

Elements

Sites

Density

2.5726

g/cm³

Volume

326.31

Å³

Cell a

4.9550

Cell b

6.1493

Cell c

10.7092

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
16.56	5.3546	4.5	(0,0,2)
16.62	5.3327	23.3	(0,1,1)
24.48	3.6368	7.6	(1,0,2)
24.52	3.6299	4.0	(1,1,1)
29.04	3.0747	3.6	(0,2,0)
33.47	2.6773	13.5	(0,0,4)
33.61	2.6663	22.6	(0,2,2)
34.22	2.6203	8.8	(1,1,3)
36.26	2.4775	38.6	(2,0,0)
38.21	2.3555	47.8	(1,0,4)
38.34	2.3480	100.0	(1,2,2)
40.13	2.2469	4.6	(2,1,1)
44.81	2.0227	1.3	(0,1,5)
47.11	1.9292	1.7	(2,2,0)
48.70	1.8698	2.7	(1,2,4)
48.83	1.8652	1.6	(1,3,1)
50.17	1.8184	8.0	(2,0,4)
50.27	1.8150	13.5	(2,2,2)
54.87	1.6732	2.0	(1,3,3)
58.95	1.5668	1.0	(2,1,5)
59.92	1.5436	16.1	(0,2,6)
60.19	1.5373	7.9	(0,4,0)
63.92	1.4564	1.1	(3,1,3)
66.52	1.4057	8.3	(3,0,4)

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Energy Properties

Formation Energy/atom

0.27067

eV/atom

Energy/atom

-3.30407

eV/atom

Energy above Hull

0.2707

eV/atom

Uncorrected Energy

-3.3041

eV/atom

Volume/atom

20.39

Å³

c/a Ratio

2.1613

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.6087

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.047830

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)

aaacgflw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022934

Reference Citation

The crystal structure and related material properties of Mg6MnCr were obtained from the Materials Project database (MP-ID: mp-1022934, 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   4.95500700
_cell_length_b   6.14929800
_cell_length_c   10.70917100
_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   326.30645527
_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  0.25785800  0.08668700  1.0
  Mg  Mg1  1  0.00000000  0.74214200  0.08668700  1.0
  Mg  Mg2  1  0.00000000  0.00000000  0.33316900  1.0
  Mg  Mg3  1  0.50000000  0.74161300  0.41334000  1.0
  Mg  Mg4  1  0.50000000  0.25838700  0.41334000  1.0
  Mg  Mg5  1  0.50000000  0.00000000  0.16678200  1.0
  Mg  Mg6  1  0.00000000  0.75785800  0.58668700  1.0
  Mg  Mg7  1  0.00000000  0.24214200  0.58668700  1.0
  Mg  Mg8  1  0.00000000  0.50000000  0.83316900  1.0
  Mg  Mg9  1  0.50000000  0.24161300  0.91334000  1.0
  Mg  Mg10  1  0.50000000  0.75838700  0.91334000  1.0
  Mg  Mg11  1  0.50000000  0.50000000  0.66678200  1.0
  Mn  Mn12  1  0.00000000  0.50000000  0.33334100  1.0
  Mn  Mn13  1  0.00000000  0.00000000  0.83334100  1.0
  Cr  Cr14  1  0.50000000  0.50000000  0.16665400  1.0
  Cr  Cr15  1  0.50000000  0.00000000  0.66665400  1.0

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