NdPbAu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1018825 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

NdPbAu

MP-ID

mp-1018825

Elements

Sites

Density

11.3911

g/cm³

Volume

159.89

Å³

Cell a

4.8945

Cell b

4.8945

Cell c

7.7066

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

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 19)

2θ	d (Å)	I	hkl
20.96	4.2388	3.3	(1,0,-1,0)
23.08	3.8533	19.4	(0,0,0,2)
31.37	2.8513	100.0	(1,0,-1,2)
36.72	2.4473	82.7	(2,-1,-1,0)
43.82	2.0658	23.0	(2,-1,-1,2)
47.17	1.9267	13.7	(0,0,0,4)
49.06	1.8570	29.2	(2,0,-2,2)
61.23	1.5138	38.1	(2,-1,-1,4)
62.82	1.4793	28.0	(3,-1,-2,2)
66.13	1.4129	10.1	(3,0,-3,0)
66.13	1.4129	5.1	(3,-3,0,0)
71.06	1.3266	5.8	(3,0,-3,2)
77.68	1.2292	7.7	(1,0,-1,6)
78.10	1.2236	9.6	(4,-2,-2,0)
82.76	1.1662	4.0	(4,-2,-2,2)
85.16	1.1394	15.8	(3,0,-3,4)
85.35	1.1373	3.8	(2,-1,-1,6)
86.56	1.1245	12.1	(4,-1,-3,2)
89.15	1.0985	5.7	(2,0,-2,6)

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Energy Properties

Formation Energy/atom

-0.57204

eV/atom

Energy/atom

-4.49027

eV/atom

Energy above Hull

0.0393

eV/atom

Uncorrected Energy

-4.4903

eV/atom

Volume/atom

26.65

Å³

c/a Ratio

1.5745

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0010

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nd · 0.333

Element Family

Lanthanide

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

0.2436

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.390%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6165

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-40.430

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.403

Family

Nd-rich Multi-Component

Matrix Element

Nd · 0.333

Related Tasks

Related computation task IDs (5)

aaaddpiy aaadmsnd aaadstyd aaaeutsl aaafsslo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018825

Reference Citation

The crystal structure and related material properties of NdPbAu were obtained from the Materials Project database (MP-ID: mp-1018825, 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_NdPbAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89453196
_cell_length_b   4.89453196
_cell_length_c   7.70663700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999940
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdPbAu
_chemical_formula_sum   'Nd2 Pb2 Au2'
_cell_volume   159.88873779
_cell_formula_units_Z   2
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
  Nd  Nd0  1  0.00000000  0.00000000  0.50000000  1.0
  Nd  Nd1  1  0.00000000  0.00000000  0.00000000  1.0
  Pb  Pb2  1  0.33333300  0.66666700  0.75000000  1.0
  Pb  Pb3  1  0.66666700  0.33333300  0.25000000  1.0
  Au  Au4  1  0.33333300  0.66666700  0.25000000  1.0
  Au  Au5  1  0.66666700  0.33333300  0.75000000  1.0

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