YHf2Pb

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-636698 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

YHf2Pb

MP-ID

mp-636698

Elements

Sites

Density

10.6299

g/cm³

Volume

102.02

Å³

Cell a

5.2449

Cell b

5.2449

Cell c

5.2449

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

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
20.74	4.2824	6.6	(1,1,1)
34.19	2.6224	100.0	(2,1,1)
40.33	2.2364	4.1	(2,2,1)
49.13	1.8544	18.2	(2,2,0)
53.88	1.7017	1.9	(3,1,1)
61.22	1.5141	37.8	(3,3,2)
65.38	1.4275	1.4	(3,2,0)
72.02	1.3112	11.7	(4,2,2)
75.89	1.2538	1.5	(4,3,2)
82.19	1.1728	16.7	(4,3,1)

Get direct link

Energy Properties

Formation Energy/atom

0.19621

eV/atom

Energy/atom

-41.52918

eV/atom

Energy above Hull

0.5340

eV/atom

Uncorrected Energy

-7.2418

eV/atom

Volume/atom

25.51

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0029

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

K_VRH

72.894

GPa

G_VRH

-59.573

GPa

Young's Modulus E

GPa

Poisson Ratio ν

1.062

Pugh Ratio K/G

-1.224

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-5.748

Lame λ

112.609

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hf · 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

1.1402

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.597%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4587

smaller = more stable mixing

VEC

3.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.048

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.309

Family

Hf-rich Multi-Component

Matrix Element

Hf · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-5.7480

Homogeneous Poisson ν

1.0620

Homogeneity

1.0620

Related Tasks

Related computation task IDs (5)

aaadnyfn aaadwaws aaadxkvw aaaesfvp aaafxeqx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-636698

Reference Citation

The crystal structure and related material properties of YHf2Pb were obtained from the Materials Project database (MP-ID: mp-636698, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_YHf2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24487970
_cell_length_b   5.24487970
_cell_length_c   5.24487970
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YHf2Pb
_chemical_formula_sum   'Y1 Hf2 Pb1'
_cell_volume   102.02147437
_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
  Y  Y0  1  0.00000000  0.00000000  0.00000000  1.0
  Hf  Hf1  1  0.25000000  0.25000000  0.25000000  1.0
  Hf  Hf2  1  0.75000000  0.75000000  0.75000000  1.0
  Pb  Pb3  1  0.50000000  0.50000000  0.50000000  1.0

Get direct link