NaPd2Pb

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-981933 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

NaPd2Pb

MP-ID

mp-981933

Elements

Sites

Density

10.1128

g/cm³

Volume

72.75

Å³

Cell a

4.6857

Cell b

4.6857

Cell c

4.6857

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 9)

2θ	d (Å)	I	hkl
23.25	3.8259	38.6	(1,1,1)
38.42	2.3429	100.0	(2,1,1)
45.39	1.9980	20.9	(2,2,1)
55.47	1.6567	17.2	(2,2,0)
60.94	1.5203	9.0	(3,2,2)
69.49	1.3527	34.7	(3,3,2)
74.39	1.2753	7.0	(3,3,3)
82.31	1.1714	11.0	(4,2,2)
86.99	1.1201	7.5	(4,3,2)

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Energy Properties

Formation Energy/atom

-0.25544

eV/atom

Energy/atom

-26.69799

eV/atom

Energy above Hull

0.0272

eV/atom

Uncorrected Energy

-26.6980

eV/atom

Volume/atom

18.19

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

72.915

GPa

G_VRH

14.516

GPa

Young's Modulus E

40.838

GPa

Poisson Ratio ν

0.407

Pugh Ratio K/G

5.023

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

26.296

Lame λ

63.238

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.500

Element Family

4d-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

0.2239

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.918%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5712

smaller = more stable mixing

VEC

6.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-44.671

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.451

Family

Pd-rich Multi-Component

Matrix Element

Pd · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

26.2960

Homogeneous Poisson ν

0.4070

Debye Temperature

153.6

Sound Velocity

1,357.5

m/s

Homogeneity

0.4070

Related Tasks

Related computation task IDs (5)

aaadnvwk aaadwnmj aaaehgim aaaesfkr aaafxewp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-981933

Reference Citation

The crystal structure and related material properties of NaPd2Pb were obtained from the Materials Project database (MP-ID: mp-981933, 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_NaPd2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68571238
_cell_length_b   4.68571238
_cell_length_c   4.68571238
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaPd2Pb
_chemical_formula_sum   'Na1 Pd2 Pb1'
_cell_volume   72.74646326
_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
  Na  Na0  1  0.25000000  0.25000000  0.25000000  1.0
  Pd  Pd1  1  -0.00000000  0.00000000  -0.00000000  1.0
  Pd  Pd2  1  0.50000000  0.50000000  0.50000000  1.0
  Pb  Pb3  1  0.75000000  0.75000000  0.75000000  1.0

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