Ho4HfHgPd14
High-Entropy Materials HEAMP-ID: mp-3296473 · Space group: Pmmm (#47)
Basic Information
Formula
Ho4HfHgPd14
MP-ID
mp-3296473
Elements
4
Sites
20
Density
12.3480
g/cm³
Volume
340.05
ų
Cell a
4.0963
Å
Cell b
4.0331
Å
Cell c
20.5834
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmmm
Point Group
mmm
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 18)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.04 | 4.0331 | 2.2 | (0,1,0) |
| 30.79 | 2.9037 | 1.7 | (1,0,5) |
| 35.79 | 2.5091 | 2.0 | (1,1,4) |
| 38.19 | 2.3565 | 100.0 | (1,1,5) |
| 39.40 | 2.2871 | 1.3 | (0,0,9) |
| 40.97 | 2.2030 | 1.3 | (1,1,6) |
| 43.99 | 2.0583 | 14.7 | (0,0,10) |
| 44.22 | 2.0481 | 17.2 | (2,0,0) |
| 44.95 | 2.0166 | 16.4 | (0,2,0) |
| 64.15 | 1.4519 | 9.5 | (2,0,10) |
| 64.71 | 1.4405 | 9.2 | (0,2,10) |
| 64.89 | 1.4370 | 10.8 | (2,2,0) |
| 72.17 | 1.3089 | 1.6 | (1,1,14) |
| 77.01 | 1.2383 | 9.0 | (1,1,15) |
| 77.34 | 1.2339 | 12.5 | (3,1,5) |
| 78.38 | 1.2200 | 12.1 | (1,3,5) |
| 81.73 | 1.1782 | 9.6 | (2,2,10) |
| 82.08 | 1.1742 | 1.5 | (1,1,16) |
Energy Properties
Formation Energy/atom
-0.91252
eV/atom
Energy/atom
-28.28707
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-28.2871
eV/atom
Volume/atom
17.00
ų
c/a Ratio
5.0249
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0010
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
1.2530
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.459%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4107
smaller = more stable mixing
VEC
10.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-10.193
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6284
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296473
Reference Citation
The crystal structure and related material properties of Ho4HfHgPd14 were obtained from the Materials Project database (MP-ID: mp-3296473, 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_Ho4HfHgPd14
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09626971
_cell_length_b 4.03311574
_cell_length_c 20.58343642
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho4HfHgPd14
_chemical_formula_sum 'Ho4 Hf1 Hg1 Pd14'
_cell_volume 340.05339240
_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
Ho Ho0 1 0.00000000 0.00000000 0.19365489 1.0
Ho Ho1 1 0.00000000 0.00000000 0.38775427 1.0
Ho Ho2 1 0.00000000 0.00000000 0.61224573 1.0
Ho Ho3 1 0.00000000 0.00000000 0.80634511 1.0
Hf Hf4 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg5 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd6 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd7 1 0.50000000 0.50000000 0.19447070 1.0
Pd Pd8 1 0.50000000 0.50000000 0.39555094 1.0
Pd Pd9 1 0.50000000 0.50000000 0.60444906 1.0
Pd Pd10 1 0.50000000 0.50000000 0.80552930 1.0
Pd Pd11 1 0.50000000 0.00000000 0.09331746 1.0
Pd Pd12 1 0.50000000 0.00000000 0.29453750 1.0
Pd Pd13 1 0.50000000 0.00000000 0.70546250 1.0
Pd Pd14 1 0.50000000 0.00000000 0.90668254 1.0
Pd Pd15 1 0.00000000 0.50000000 0.09299906 1.0
Pd Pd16 1 0.00000000 0.50000000 0.29408842 1.0
Pd Pd17 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd18 1 0.00000000 0.50000000 0.70591158 1.0
Pd Pd19 1 0.00000000 0.50000000 0.90700094 1.0
