NdBPd3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-10120 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

NdBPd3

MP-ID

mp-10120

Elements

Sites

Density

9.3530

g/cm³

Volume

84.21

Å³

Cell a

4.3832

Cell b

4.3832

Cell c

4.3832

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 7)

2θ	d (Å)	I	hkl
28.81	3.0994	2.4	(1,1,0)
35.47	2.5306	100.0	(1,1,1)
41.19	2.1916	52.7	(2,0,0)
59.67	1.5497	34.7	(2,2,0)
71.37	1.3216	38.1	(3,1,1)
75.07	1.2653	11.6	(2,2,2)
89.42	1.0958	5.8	(4,0,0)

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Energy Properties

Formation Energy/atom

-0.55774

eV/atom

Energy/atom

-5.95518

eV/atom

Energy above Hull

0.1113

eV/atom

Uncorrected Energy

-5.9552

eV/atom

Volume/atom

16.84

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

134.869

GPa

G_VRH

-7.802

GPa

Young's Modulus E

GPa

Poisson Ratio ν

0.529

Pugh Ratio K/G

-17.286

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-6.996

Lame λ

140.070

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.600

Element Family

4d-TM

Solute Fraction

0.400

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.3246

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.897%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4127

smaller = more stable mixing

VEC

7.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-44.440

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.500

Family

Interstitial Alloy

Matrix Element

Pd · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-6.9960

Homogeneous Poisson ν

0.5290

Homogeneity

0.5290

Related Tasks

Related computation task IDs (5)

aaadmmqy aaadsucp aaaeuktt aaafahiu aaafxgwa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10120

Reference Citation

The crystal structure and related material properties of NdBPd3 were obtained from the Materials Project database (MP-ID: mp-10120, 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

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Raw CIF Data

# generated using pymatgen
data_NdBPd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.38315800
_cell_length_b   4.38315800
_cell_length_c   4.38315800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdBPd3
_chemical_formula_sum   'Nd1 B1 Pd3'
_cell_volume   84.20955608
_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
  Nd  Nd0  1  0.00000000  0.00000000  0.00000000  1.0
  B  B1  1  0.50000000  0.50000000  0.50000000  1.0
  Pd  Pd2  1  0.00000000  0.50000000  0.50000000  1.0
  Pd  Pd3  1  0.50000000  0.50000000  0.00000000  1.0
  Pd  Pd4  1  0.50000000  0.00000000  0.50000000  1.0

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