FePbW2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-631895 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

FePbW2

MP-ID

mp-631895

Elements

Sites

Density

15.8696

g/cm³

Volume

66.00

Å³

Cell a

4.5361

Cell b

4.5361

Cell c

4.5361

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

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 11)

2θ	d (Å)	I	hkl
24.03	3.7037	9.3	(1,1,1)
27.81	3.2075	6.7	(1,1,0)
39.74	2.2680	100.0	(2,1,1)
46.98	1.9342	5.1	(2,2,1)
49.20	1.8518	2.1	(2,2,2)
57.46	1.6037	17.1	(2,2,0)
63.18	1.4717	2.2	(3,1,1)
65.02	1.4344	2.8	(3,2,1)
72.13	1.3095	35.0	(3,3,2)
77.28	1.2346	1.7	(3,3,3)
85.66	1.1340	11.4	(4,2,2)

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Energy Properties

Formation Energy/atom

0.85160

eV/atom

Energy/atom

-8.67313

eV/atom

Energy above Hull

0.8603

eV/atom

Uncorrected Energy

-8.6731

eV/atom

Volume/atom

16.50

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9512

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.029560

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

W · 0.500

Element Family

5d-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

0.7976

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.610%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2255

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

26.557

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.434

Family

W-rich Multi-Component

Matrix Element

W · 0.500

Related Tasks

Related computation task IDs (5)

aaadnvqx aaaduurp aaadxkjj aaaescob aaafsltv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631895

Reference Citation

The crystal structure and related material properties of FePbW2 were obtained from the Materials Project database (MP-ID: mp-631895, 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_FePbW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53606455
_cell_length_b   4.53606455
_cell_length_c   4.53606455
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FePbW2
_chemical_formula_sum   'Fe1 Pb1 W2'
_cell_volume   65.99676974
_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
  Fe  Fe0  1  0.50000000  0.50000000  0.50000000  1.0
  Pb  Pb1  1  0.25000000  0.25000000  0.25000000  1.0
  W  W2  1  0.00000000  0.00000000  0.00000000  1.0
  W  W3  1  0.75000000  0.75000000  0.75000000  1.0

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