YBiPd2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30465 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

YBiPd2

MP-ID

mp-30465

Elements

Sites

Density

10.3362

g/cm³

Volume

82.05

Å³

Cell a

4.8775

Cell b

4.8775

Cell c

4.8775

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 12)

2θ	d (Å)	I	hkl
22.32	3.9825	11.3	(1,1,1)
25.83	3.4489	2.9	(1,1,0)
36.86	2.4388	100.0	(2,1,1)
43.51	2.0798	6.7	(2,2,1)
53.11	1.7245	17.4	(2,2,0)
58.31	1.5825	3.0	(3,2,2)
59.98	1.5424	1.4	(3,2,1)
66.39	1.4080	35.5	(3,3,2)
71.00	1.3275	2.3	(3,3,3)
78.43	1.2194	11.1	(4,2,2)
82.78	1.1660	2.5	(4,3,2)
89.96	1.0906	16.5	(4,3,1)

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Energy Properties

Formation Energy/atom

-0.75489

eV/atom

Energy/atom

-31.93908

eV/atom

Energy above Hull

0.1096

eV/atom

Uncorrected Energy

-31.9391

eV/atom

Volume/atom

20.51

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

94.378

GPa

G_VRH

6.461

GPa

Young's Modulus E

18.951

GPa

Poisson Ratio ν

0.467

Pugh Ratio K/G

14.607

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

-18.036

Lame λ

90.071

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

0.2876

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.695%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4051

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-45.082

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.436

Family

Pd-rich Multi-Component

Matrix Element

Pd · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-18.0360

Homogeneous Poisson ν

0.4670

Debye Temperature

98.1

Sound Velocity

902.7

m/s

Homogeneity

0.4670

Related Tasks

Related computation task IDs (5)

aaadmlin aaadsois aaaeustg aaafdgym aaagjsdg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30465

Reference Citation

The crystal structure and related material properties of YBiPd2 were obtained from the Materials Project database (MP-ID: mp-30465, 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_YBiPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87749972
_cell_length_b   4.87749972
_cell_length_c   4.87749972
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YBiPd2
_chemical_formula_sum   'Y1 Bi1 Pd2'
_cell_volume   82.04965563
_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  0.50000000  0.50000000  0.50000000  1.0
  Bi  Bi1  1  -0.00000000  0.00000000  -0.00000000  1.0
  Pd  Pd2  1  0.75000000  0.75000000  0.75000000  1.0
  Pd  Pd3  1  0.25000000  0.25000000  0.25000000  1.0

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