HfNiPb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-961732 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

HfNiPb

MP-ID

mp-961732

Elements

Sites

Density

12.0091

g/cm³

Volume

61.45

Å³

Cell a

4.4293

Cell b

4.4293

Cell c

4.4293

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 8)

2θ	d (Å)	I	hkl
24.62	3.6165	66.3	(1,1,1)
40.74	2.2147	100.0	(2,1,1)
48.18	1.8887	34.3	(1,1,-1)
58.98	1.5660	16.9	(2,2,0)
64.89	1.4371	14.5	(3,2,2)
74.16	1.2786	34.6	(3,3,2)
79.51	1.2055	11.2	(3,3,3)
88.25	1.1073	11.5	(4,2,2)

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Energy Properties

Formation Energy/atom

0.48987

eV/atom

Energy/atom

-37.31622

eV/atom

Energy above Hull

0.8343

eV/atom

Uncorrected Energy

-5.9951

eV/atom

Volume/atom

20.48

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hf · 0.333

Element Family

5d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

1.1967

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.950%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4229

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.301

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.230

Family

Hf-rich Multi-Component

Matrix Element

Hf · 0.333

Related Tasks

Related computation task IDs (5)

aaadcwcu aaadnqkx aaadwlte aaaerzlo aaafckmk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-961732

Reference Citation

The crystal structure and related material properties of HfNiPb were obtained from the Materials Project database (MP-ID: mp-961732, 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_HfNiPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42932536
_cell_length_b   4.42932536
_cell_length_c   4.42932536
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfNiPb
_chemical_formula_sum   'Hf1 Ni1 Pb1'
_cell_volume   61.44658508
_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
  Hf  Hf0  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni1  1  0.50000000  0.50000000  0.50000000  1.0
  Pb  Pb2  1  0.25000000  0.25000000  0.25000000  1.0

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