Mn2AlCr

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-864988 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Mn2AlCr

MP-ID

mp-864988

Elements

Sites

Density

5.4124

g/cm³

Volume

57.94

Å³

Cell a

4.3434

Cell b

4.3434

Cell c

4.3434

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 6)

2θ	d (Å)	I	hkl
25.11	3.5464	5.3	(1,1,1)
29.07	3.0713	3.6	(1,1,0)
41.58	2.1717	100.0	(2,1,1)
49.20	1.8521	2.1	(2,2,1)
60.27	1.5356	15.1	(2,2,0)
75.88	1.2538	28.9	(3,3,2)

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Energy Properties

Formation Energy/atom

-0.16106

eV/atom

Energy/atom

-8.09172

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.0454

eV/atom

Volume/atom

14.49

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.3146

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.074460

μB/Å³

Elastic Properties

K_VRH

193.970

GPa

G_VRH

102.349

GPa

Young's Modulus E

261.120

GPa

Poisson Ratio ν

0.276

Pugh Ratio K/G

1.895

Vickers Hardness Est.

11.193

GPa

Ductility

Brittle

Anisotropy

0.228

Lame λ

125.737

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mn · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

1.1078

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.178%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0460

smaller = more stable mixing

VEC

5.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.719

Family

Mn-rich Multi-Component

Matrix Element

Mn · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2280

Homogeneous Poisson ν

0.2760

Debye Temperature

591.3

Sound Velocity

4,842.6

m/s

Homogeneity

0.2760

Related Tasks

Related computation task IDs (5)

aaachwbe aaadwmus aaaeimth aaaetqfw aaafcngi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-864988

Reference Citation

The crystal structure and related material properties of Mn2AlCr were obtained from the Materials Project database (MP-ID: mp-864988, 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_Mn2AlCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.34343081
_cell_length_b   4.34343081
_cell_length_c   4.34343081
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2AlCr
_chemical_formula_sum   'Mn2 Al1 Cr1'
_cell_volume   57.94069836
_cell_formula_units_Z   1
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
  Mn  Mn0  1  0.00000000  -0.00000000  -0.00000000  1.0
  Mn  Mn1  1  0.50000100  0.50000100  0.50000100  1.0
  Al  Al2  1  0.25000100  0.25000100  0.25000100  1.0
  Cr  Cr3  1  0.75000000  0.75000000  0.75000000  1.0

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