VZnPd6
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3202437 · Space group: P4/mmm (#123)
Basic Information
Formula
VZnPd6
MP-ID
mp-3202437
Elements
3
Sites
8
Density
10.8294
g/cm³
Volume
115.75
ų
Cell a
3.8707
Å
Cell b
3.8707
Å
Cell c
7.7257
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 13)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.98 | 3.8707 | 3.4 | (1,0,0) |
| 23.02 | 3.8629 | 1.6 | (0,0,2) |
| 32.72 | 2.7370 | 1.4 | (1,1,0) |
| 32.75 | 2.7342 | 2.7 | (1,0,2) |
| 40.39 | 2.2332 | 100.0 | (1,1,2) |
| 46.95 | 1.9354 | 32.3 | (2,0,0) |
| 47.05 | 1.9314 | 15.7 | (0,0,4) |
| 58.42 | 1.5797 | 1.1 | (2,1,2) |
| 68.57 | 1.3685 | 10.0 | (2,2,0) |
| 68.65 | 1.3671 | 19.6 | (2,0,4) |
| 82.70 | 1.1668 | 23.6 | (3,1,2) |
| 82.85 | 1.1651 | 11.3 | (1,1,6) |
| 87.32 | 1.1166 | 10.3 | (2,2,4) |
Energy Properties
Formation Energy/atom
-0.32209
eV/atom
Energy/atom
-20.41745
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.4175
eV/atom
Volume/atom
14.47
ų
c/a Ratio
1.9960
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0023
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pd · 0.750
Element Family
4d-TM
Solute Fraction
0.250
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7356
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.1160
J/mol·K
Ω Parameter
0.4471
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
0.953%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2425
smaller = more stable mixing
VEC
9.625
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-23.671
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.664
Family
Pd-rich Multi-Component
Matrix Element
Pd · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3202437
Reference Citation
The crystal structure and related material properties of VZnPd6 were obtained from the Materials Project database (MP-ID: mp-3202437, 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_VZnPd6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87069187
_cell_length_b 3.87069187
_cell_length_c 7.72572308
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VZnPd6
_chemical_formula_sum 'V1 Zn1 Pd6'
_cell_volume 115.74875762
_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
V V0 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn1 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd2 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd3 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd4 1 0.50000000 0.00000000 0.25747954 1.0
Pd Pd5 1 0.50000000 0.00000000 0.74252046 1.0
Pd Pd6 1 0.00000000 0.50000000 0.25747954 1.0
Pd Pd7 1 0.00000000 0.50000000 0.74252046 1.0
