YBPd3
High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELAMP-ID: mp-1018643 · Space group: Pm-3m (#221)
Basic Information
Formula
YBPd3
MP-ID
mp-1018643
Elements
3
Sites
5
Density
8.5994
g/cm³
Volume
80.90
ų
Cell a
4.3250
Å
Cell b
4.3250
Å
Cell c
4.3250
Å
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
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 6)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 20.54 | 4.3250 | 1.4 | (1,0,0) |
| 35.97 | 2.4971 | 100.0 | (1,1,1) |
| 41.77 | 2.1625 | 52.8 | (2,0,0) |
| 60.55 | 1.5291 | 34.3 | (2,2,0) |
| 72.48 | 1.3041 | 37.2 | (3,1,1) |
| 76.26 | 1.2485 | 11.4 | (2,2,2) |
Energy Properties
Formation Energy/atom
-0.68272
eV/atom
Energy/atom
-19.99099
eV/atom
Energy above Hull
0.0908
eV/atom
Uncorrected Energy
-6.3609
eV/atom
Volume/atom
16.18
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
142.867
GPa
GVRH
20.681
GPa
Young's Modulus E
59.187
GPa
Poisson Ratio ν
0.431
Pugh Ratio K/G
6.908
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
7.139
Lame λ
129.080
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
0.3018
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.908%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3811
smaller = more stable mixing
VEC
7.200
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-50.423
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.514
Family
Interstitial Alloy
Matrix Element
Pd · 0.600
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
7.1390
Homogeneous Poisson ν
0.4310
Debye Temperature
207.4
K
Sound Velocity
1,762.9
m/s
Homogeneity
0.4310
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018643
Reference Citation
The crystal structure and related material properties of YBPd3 were obtained from the Materials Project database (MP-ID: mp-1018643, 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_YBPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32503600
_cell_length_b 4.32503600
_cell_length_c 4.32503600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YBPd3
_chemical_formula_sum 'Y1 B1 Pd3'
_cell_volume 80.90384835
_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 0.00000000 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
