Al2FeCo

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-862691 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Al2FeCo

MP-ID

mp-862691

Elements

Sites

Density

6.1861

g/cm³

Volume

45.30

Å³

Cell a

4.0012

Cell b

4.0012

Cell c

4.0012

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
31.62	2.8293	20.9	(1,1,0)
45.33	2.0006	100.0	(2,1,1)
56.32	1.6335	4.6	(2,2,2)
66.04	1.4146	15.1	(2,2,0)
75.08	1.2653	5.1	(3,2,1)
83.74	1.1550	29.9	(3,3,2)

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Energy Properties

Formation Energy/atom

-0.46805

eV/atom

Energy/atom

-6.24170

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.6292

eV/atom

Volume/atom

11.32

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0072

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000160

μB/Å³

Elastic Properties

K_VRH

179.509

GPa

G_VRH

118.533

GPa

Young's Modulus E

291.449

GPa

Poisson Ratio ν

0.229

Pugh Ratio K/G

1.514

Vickers Hardness Est.

17.107

GPa

Ductility

Ductile

Anisotropy

0.224

Lame λ

100.487

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.500

Element Family

PostTransition-Noble

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

0.7717

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.523%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1238

smaller = more stable mixing

VEC

5.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.250

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.634

Family

Al-based Alloy

Matrix Element

Al · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2240

Homogeneous Poisson ν

0.2290

Debye Temperature

642.6

Sound Velocity

4,848.2

m/s

Homogeneity

0.2290

Related Tasks

Related computation task IDs (5)

aaachtow aaadwomu aaaeimgg aaaetsxp aaafxbhe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-862691

Reference Citation

The crystal structure and related material properties of Al2FeCo were obtained from the Materials Project database (MP-ID: mp-862691, 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_Al2FeCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.00119059
_cell_length_b   4.00119059
_cell_length_c   4.00119059
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2FeCo
_chemical_formula_sum   'Al2 Fe1 Co1'
_cell_volume   45.29525604
_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
  Al  Al0  1  0.50000000  0.50000000  0.50000000  1.0
  Al  Al1  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe2  1  0.75000000  0.75000000  0.75000000  1.0
  Co  Co3  1  0.25000000  0.25000000  0.25000000  1.0

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