YbBPd3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-10135 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

YbBPd3

MP-ID

mp-10135

Elements

Sites

Density

10.8250

g/cm³

Volume

77.18

Å³

Cell a

4.2576

Cell b

4.2576

Cell c

4.2576

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 10)

2θ	d (Å)	I	hkl
20.86	4.2576	3.3	(1,0,0)
29.67	3.0106	5.4	(1,1,0)
36.56	2.4581	100.0	(1,1,1)
42.46	2.1288	52.3	(2,0,0)
47.77	1.9040	1.9	(2,1,0)
52.66	1.7381	2.2	(2,1,1)
61.61	1.5053	34.2	(2,2,0)
73.82	1.2837	37.8	(3,1,1)
77.69	1.2291	11.6	(2,2,2)
85.30	1.1379	1.2	(3,2,1)

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Energy Properties

Formation Energy/atom

-0.65762

eV/atom

Energy/atom

-23.20904

eV/atom

Energy above Hull

0.1160

eV/atom

Uncorrected Energy

-23.2090

eV/atom

Volume/atom

15.44

Å³

c/a Ratio

1.0000

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

K_VRH

128.223

GPa

G_VRH

-0.961

GPa

Young's Modulus E

GPa

Poisson Ratio ν

0.504

Pugh Ratio K/G

-133.427

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-9.414

Lame λ

128.864

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

1.4450

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.948%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4285

smaller = more stable mixing

VEC

9.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.765

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.457

Family

Interstitial Alloy

Matrix Element

Pd · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-9.4140

Homogeneous Poisson ν

0.5040

Homogeneity

0.5040

Related Tasks

Related computation task IDs (5)

aaadmmod aaadspqx aaaeurll aaafbyfa aaahazuy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10135

Reference Citation

The crystal structure and related material properties of YbBPd3 were obtained from the Materials Project database (MP-ID: mp-10135, 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_YbBPd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.25756712
_cell_length_b   4.25756712
_cell_length_c   4.25756712
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbBPd3
_chemical_formula_sum   'Yb1 B1 Pd3'
_cell_volume   77.17639899
_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
  Yb  Yb0  1  0.00000000  0.00000000  0.00000000  1.0
  B  B1  1  0.50000000  0.50000000  0.50000000  1.0
  Pd  Pd2  1  0.50000000  0.00000000  0.50000000  1.0
  Pd  Pd3  1  0.00000000  0.50000000  0.50000000  1.0
  Pd  Pd4  1  0.50000000  0.50000000  0.00000000  1.0

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