AlFe2W

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-862288 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

AlFe2W

MP-ID

mp-862288

Elements

Sites

Density

10.8697

g/cm³

Volume

49.27

Å³

Cell a

4.1150

Cell b

4.1150

Cell c

4.1150

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 10)

2θ	d (Å)	I	hkl
26.53	3.3598	57.3	(1,1,1)
30.73	2.9097	9.9	(1,1,0)
44.01	2.0575	100.0	(2,1,1)
52.13	1.7546	28.1	(2,2,1)
54.63	1.6799	3.1	(2,2,2)
64.00	1.4549	15.9	(2,2,0)
70.54	1.3351	11.5	(3,2,2)
72.66	1.3013	4.4	(3,2,1)
80.93	1.1879	32.3	(3,3,2)
87.00	1.1200	9.1	(3,3,3)

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Energy Properties

Formation Energy/atom

-0.20830

eV/atom

Energy/atom

-8.61924

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.7510

eV/atom

Volume/atom

12.32

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9543

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.019370

μB/Å³

Elastic Properties

K_VRH

238.376

GPa

G_VRH

45.537

GPa

Young's Modulus E

128.433

GPa

Poisson Ratio ν

0.410

Pugh Ratio K/G

5.235

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

34.773

Lame λ

208.018

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

2.8528

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.717%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2763

smaller = more stable mixing

VEC

6.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.250

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

34.7730

Homogeneous Poisson ν

0.4100

Debye Temperature

299.0

Sound Velocity

2,320.2

m/s

Homogeneity

0.4100

Related Tasks

Related computation task IDs (5)

aaachtby aaadwmgf aaaeimzl aaaetqsi aaafiubd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-862288

Reference Citation

The crystal structure and related material properties of AlFe2W were obtained from the Materials Project database (MP-ID: mp-862288, 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_AlFe2W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.11494843
_cell_length_b   4.11494843
_cell_length_c   4.11494843
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlFe2W
_chemical_formula_sum   'Al1 Fe2 W1'
_cell_volume   49.26950433
_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
  Fe  Fe1  1  0.25000000  0.25000000  0.25000000  1.0
  Fe  Fe2  1  0.75000000  0.75000000  0.75000000  1.0
  W  W3  1  0.00000000  0.00000000  0.00000000  1.0

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