MnAlFe2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-31185 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

MnAlFe2

MP-ID

mp-31185

Elements

Sites

Density

7.1230

g/cm³

Volume

45.14

Å³

Cell a

3.9965

Cell b

3.9965

Cell c

3.9965

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 20)

2θ	d (Å)	I	hkl
27.33	3.2631	4.4	(1,1,1)
27.33	3.2631	13.3	(1,0,0)
31.66	2.8259	4.4	(1,1,0)
31.66	2.8259	8.7	(1,0,1)
45.39	1.9982	50.0	(2,1,1)
45.39	1.9982	100.0	(1,2,1)
45.39	1.9982	100.0	(1,1,2)
45.39	1.9982	50.0	(1,-1,0)
53.79	1.7041	1.1	(2,1,0)
53.79	1.7041	2.8	(2,0,1)
53.79	1.7041	2.3	(1,-1,1)
66.13	1.4130	14.8	(2,2,0)
66.13	1.4130	29.6	(2,0,2)
75.18	1.2638	1.3	(2,1,3)
83.86	1.1537	7.3	(3,3,2)
83.86	1.1537	21.8	(3,1,0)
83.86	1.1537	7.3	(3,0,1)
83.86	1.1537	29.0	(2,-1,-1)
83.86	1.1537	14.5	(1,0,3)
83.86	1.1537	7.3	(1,-2,1)

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Energy Properties

Formation Energy/atom

-0.19067

eV/atom

Energy/atom

-7.65258

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.5737

eV/atom

Volume/atom

11.28

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9997

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.044310

μB/Å³

Elastic Properties

K_VRH

204.228

GPa

G_VRH

131.417

GPa

Young's Modulus E

324.622

GPa

Poisson Ratio ν

0.235

Pugh Ratio K/G

1.554

Vickers Hardness Est.

17.722

GPa

Ductility

Ductile

Anisotropy

0.545

Lame λ

116.617

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 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

1.2807

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.539%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1268

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.250

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

Fe-based Alloy

Matrix Element

Fe · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.5450

Homogeneous Poisson ν

0.2350

Debye Temperature

631.7

Sound Velocity

4,760.4

m/s

Homogeneity

0.2350

Related Tasks

Related computation task IDs (5)

aaadmkqw aaadrlmw aaaehctl aaaeujya aaafjkbt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31185

Reference Citation

The crystal structure and related material properties of MnAlFe2 were obtained from the Materials Project database (MP-ID: mp-31185, 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…

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Raw CIF Data

# generated using pymatgen
data_MnAlFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.99647203
_cell_length_b   3.99647132
_cell_length_c   3.99647089
_cell_angle_alpha   59.99998661
_cell_angle_beta   59.99999251
_cell_angle_gamma   59.99997444
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAlFe2
_chemical_formula_sum   'Mn1 Al1 Fe2'
_cell_volume   45.13515966
_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  0.50000000  0.50000000  0.50000000  1.0
  Al  Al1  1  0.00000000  0.00000000  -0.00000000  1.0
  Fe  Fe2  1  0.25000000  0.25000000  0.25000000  1.0
  Fe  Fe3  1  0.75000000  0.75000000  0.75000000  1.0

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