Hf4BiPb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201820 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Hf4BiPb

MP-ID

mp-3201820

Elements

Sites

Density

13.4488

g/cm³

Volume

139.54

Å³

Cell a

5.8255

Cell b

5.8255

Cell c

7.4334

α Angle

112.99

β Angle

67.01

γ Angle

142.61

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
17.09	5.1883	1.7	(1,-1,1)
24.92	3.5728	2.0	(1,-1,2)
26.32	3.3860	1.0	(0,0,2)
26.94	3.3094	1.5	(1,0,1)
30.38	2.9421	16.4	(1,0,-1)
32.48	2.7563	1.4	(2,-2,1)
34.09	2.6297	51.6	(1,0,2)
34.09	2.6297	51.6	(0,1,-2)
34.58	2.5941	53.9	(2,-2,2)
36.01	2.4942	100.0	(2,-1,0)
37.65	2.3889	30.8	(1,-1,-2)
37.66	2.3884	2.1	(2,-1,2)
39.94	2.2574	16.6	(0,0,3)
41.29	2.1865	1.5	(2,-2,3)
43.25	2.0919	9.2	(2,-2,-1)
44.53	2.0348	1.3	(1,0,3)
45.15	2.0081	10.4	(2,-1,3)
48.78	1.8670	23.1	(1,1,0)
49.20	1.8520	10.1	(1,-1,4)
51.13	1.7864	1.7	(2,-2,4)
54.78	1.6758	12.1	(3,-3,0)
56.91	1.6179	1.4	(1,0,4)
60.39	1.5327	7.3	(3,-2,4)
60.39	1.5327	7.3	(2,-3,4)

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Energy Properties

Formation Energy/atom

-0.14782

eV/atom

Energy/atom

-49.38000

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-49.3800

eV/atom

Volume/atom

23.26

Å³

c/a Ratio

1.2760

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 · 0.667

Element Family

5d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

2.4295

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.645%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4221

smaller = more stable mixing

VEC

4.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.527

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.626

Family

Hf-rich Multi-Component

Matrix Element

Hf · 0.667

Related Tasks

Related computation task IDs (1)

aaahaeky

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201820

Reference Citation

The crystal structure and related material properties of Hf4BiPb were obtained from the Materials Project database (MP-ID: mp-3201820, 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_Hf4BiPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.82547283
_cell_length_b   5.82547247
_cell_length_c   7.43340508
_cell_angle_alpha   112.99094284
_cell_angle_beta   67.00905748
_cell_angle_gamma   142.61431756
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf4BiPb
_chemical_formula_sum   'Hf4 Bi1 Pb1'
_cell_volume   139.54014785
_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  0.84857976  0.15141724  0.05269562  1.0
  Hf  Hf1  1  0.14902406  0.85097294  0.94767519  1.0
  Hf  Hf2  1  0.51913586  0.48086114  0.72187055  1.0
  Hf  Hf3  1  0.48135719  0.51863981  0.27834552  1.0
  Bi  Bi4  1  0.82929883  0.17069817  0.63457636  1.0
  Pb  Pb5  1  0.17259330  0.82740370  0.36483677  1.0

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