Y4TaPd14Pt
High-Entropy Materials HEAMP-ID: mp-3294727 · Space group: Pmm2 (#25)
Basic Information
Formula
Y4TaPd14Pt
MP-ID
mp-3294727
Elements
4
Sites
20
Density
10.9649
g/cm³
Volume
336.43
ų
Cell a
4.0464
Å
Cell b
4.0678
Å
Cell c
20.4395
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 16)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 4.32 | 20.4395 | 25.9 | (0,0,1) |
| 8.65 | 10.2198 | 5.1 | (0,0,2) |
| 12.99 | 6.8132 | 1.6 | (0,0,3) |
| 38.33 | 2.3482 | 100.0 | (1,1,5) |
| 41.14 | 2.1943 | 2.6 | (1,1,6) |
| 44.26 | 2.0464 | 1.2 | (1,1,7) |
| 44.32 | 2.0440 | 15.0 | (0,0,10) |
| 44.55 | 2.0339 | 16.8 | (0,2,0) |
| 44.80 | 2.0232 | 16.5 | (2,0,0) |
| 64.65 | 1.4417 | 9.5 | (0,2,10) |
| 64.84 | 1.4379 | 9.5 | (2,0,10) |
| 65.02 | 1.4344 | 10.6 | (2,2,0) |
| 77.56 | 1.2308 | 9.5 | (1,1,15) |
| 77.89 | 1.2264 | 12.2 | (1,3,5) |
| 78.25 | 1.2217 | 12.0 | (3,1,5) |
| 82.08 | 1.1741 | 9.7 | (2,2,10) |
Energy Properties
Formation Energy/atom
-0.82912
eV/atom
Energy/atom
-25.96814
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-25.9681
eV/atom
Volume/atom
16.82
ų
c/a Ratio
5.0513
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0009
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pd · 0.700
Element Family
4d-TM
Solute Fraction
0.300
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8711
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.2426
J/mol·K
Ω Parameter
0.2568
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.659%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4067
smaller = more stable mixing
VEC
8.350
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-53.750
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6284
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294727
Reference Citation
The crystal structure and related material properties of Y4TaPd14Pt were obtained from the Materials Project database (MP-ID: mp-3294727, 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_Y4TaPd14Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04640392
_cell_length_b 4.06779001
_cell_length_c 20.43950338
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y4TaPd14Pt
_chemical_formula_sum 'Y4 Ta1 Pd14 Pt1'
_cell_volume 336.43262030
_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 0.19752752 1.0
Y Y1 1 0.00000000 0.00000000 0.39810719 1.0
Y Y2 1 0.00000000 0.00000000 0.60254944 1.0
Y Y3 1 0.00000000 0.00000000 0.80261461 1.0
Ta Ta4 1 0.00000000 0.00000000 0.00039891 1.0
Pd Pd5 1 0.50000000 0.50000000 0.99936633 1.0
Pd Pd6 1 0.50000000 0.50000000 0.19266447 1.0
Pd Pd7 1 0.50000000 0.50000000 0.39806720 1.0
Pd Pd8 1 0.50000000 0.50000000 0.60234497 1.0
Pd Pd9 1 0.50000000 0.50000000 0.80698903 1.0
Pd Pd10 1 0.50000000 0.00000000 0.29611984 1.0
Pd Pd11 1 0.50000000 0.00000000 0.50030201 1.0
Pd Pd12 1 0.50000000 0.00000000 0.70413487 1.0
Pd Pd13 1 0.50000000 0.00000000 0.90919435 1.0
Pd Pd14 1 0.00000000 0.50000000 0.09042299 1.0
Pd Pd15 1 0.00000000 0.50000000 0.29619986 1.0
Pd Pd16 1 0.00000000 0.50000000 0.50030044 1.0
Pd Pd17 1 0.00000000 0.50000000 0.70414512 1.0
Pd Pd18 1 0.00000000 0.50000000 0.90926394 1.0
Pt Pt19 1 0.50000000 0.00000000 0.08928693 1.0
