YPd3C
High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELAMP-ID: mp-1018629 · Space group: Pm-3m (#221)
Basic Information
Formula
YPd3C
MP-ID
mp-1018629
Elements
3
Sites
5
Density
8.7777
g/cm³
Volume
79.49
ų
Cell a
4.2997
Å
Cell b
4.2997
Å
Cell c
4.2997
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 |
|---|---|---|---|
| 20.66 | 4.2997 | 1.7 | (1,0,0) |
| 36.19 | 2.4824 | 100.0 | (1,1,1) |
| 42.03 | 2.1498 | 54.0 | (2,0,0) |
| 60.95 | 1.5202 | 34.9 | (2,2,0) |
| 72.98 | 1.2964 | 37.3 | (3,1,1) |
| 76.79 | 1.2412 | 11.6 | (2,2,2) |
Energy Properties
Formation Energy/atom
-0.24232
eV/atom
Energy/atom
-6.49827
eV/atom
Energy above Hull
0.4386
eV/atom
Uncorrected Energy
-6.4983
eV/atom
Volume/atom
15.90
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
0.0060
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000080
μB/ų
Elastic Properties
KVRH
153.404
GPa
GVRH
20.546
GPa
Young's Modulus E
59.004
GPa
Poisson Ratio ν
0.436
Pugh Ratio K/G
7.466
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
8.473
Lame λ
139.707
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
0.2990
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
24.578%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4480
smaller = more stable mixing
VEC
7.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-58.698
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
C
Score
0.374
Family
Interstitial Alloy
Matrix Element
Pd · 0.600
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
8.4730
Homogeneous Poisson ν
0.4360
Debye Temperature
206.0
K
Sound Velocity
1,740.3
m/s
Homogeneity
0.4360
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018629
Reference Citation
The crystal structure and related material properties of YPd3C were obtained from the Materials Project database (MP-ID: mp-1018629, 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_YPd3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29966100
_cell_length_b 4.29966100
_cell_length_c 4.29966100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YPd3C
_chemical_formula_sum 'Y1 Pd3 C1'
_cell_volume 79.48819715
_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
Pd Pd1 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd2 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd3 1 0.50000000 0.00000000 0.50000000 1.0
C C4 1 0.50000000 0.50000000 0.50000000 1.0
