HfPa5Ge7Rh16
High-Entropy Materials HEAMP-ID: mp-3294584 · Space group: I4mm (#107)
Basic Information
Formula
HfPa5Ge7Rh16
MP-ID
mp-3294584
Elements
4
Sites
29
Density
12.2406
g/cm³
Volume
473.26
ų
Cell a
8.7478
Å
Cell b
8.7462
Å
Cell c
8.7478
Å
α Angle
60.01
°
β Angle
59.99
°
γ Angle
60.01
°
Space Group
I4mm
Point Group
4mm
Crystal System
Tetragonal
Bravais Lattice
tI
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 14.32 | 6.1867 | 1.1 | (1,0,1) |
| 20.30 | 4.3739 | 5.7 | (2,1,1) |
| 20.31 | 4.3731 | 2.5 | (1,0,-1) |
| 20.31 | 4.3731 | 2.5 | (1,2,1) |
| 23.86 | 3.7295 | 3.8 | (2,1,0) |
| 24.93 | 3.5711 | 34.9 | (2,0,0) |
| 28.86 | 3.0934 | 1.6 | (2,0,2) |
| 28.87 | 3.0923 | 1.6 | (2,2,0) |
| 31.52 | 2.8381 | 3.7 | (3,1,1) |
| 31.52 | 2.8381 | 3.7 | (2,-1,0) |
| 31.53 | 2.8377 | 5.0 | (2,0,-1) |
| 31.53 | 2.8377 | 1.7 | (1,3,1) |
| 32.36 | 2.7666 | 6.4 | (3,1,2) |
| 32.37 | 2.7660 | 3.4 | (3,2,1) |
| 32.37 | 2.7660 | 3.4 | (1,2,-1) |
| 32.37 | 2.7658 | 4.2 | (2,1,-1) |
| 35.55 | 2.5254 | 7.2 | (3,2,3) |
| 35.55 | 2.5254 | 7.2 | (3,0,1) |
| 35.55 | 2.5250 | 28.1 | (3,1,0) |
| 37.78 | 2.3812 | 22.0 | (3,1,3) |
| 37.79 | 2.3807 | 59.1 | (3,0,0) |
| 37.79 | 2.3805 | 49.4 | (3,2,0) |
| 41.28 | 2.1870 | 100.0 | (4,2,2) |
| 41.28 | 2.1870 | 33.3 | (2,-2,0) |
Energy Properties
Formation Energy/atom
-0.85473
eV/atom
Energy/atom
-32.32766
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-32.3277
eV/atom
Volume/atom
16.32
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
0.0216
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000050
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Rh · 0.552
Element Family
4d-TM
Solute Fraction
0.448
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0904
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.0656
J/mol·K
Ω Parameter
5.0463
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.532%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3180
smaller = more stable mixing
VEC
7.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.468
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7866
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294584
Reference Citation
The crystal structure and related material properties of HfPa5Ge7Rh16 were obtained from the Materials Project database (MP-ID: mp-3294584, 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_HfPa5Ge7Rh16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.74779498
_cell_length_b 8.74624312
_cell_length_c 8.74779526
_cell_angle_alpha 60.00586277
_cell_angle_beta 59.98826694
_cell_angle_gamma 60.00585946
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfPa5Ge7Rh16
_chemical_formula_sum 'Hf1 Pa5 Ge7 Rh16'
_cell_volume 473.26423996
_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
Hf Hf0 1 0.21706861 0.78293139 0.21706861 1.0
Pa Pa1 1 0.21387216 0.78612784 0.79290891 1.0
Pa Pa2 1 0.79290891 0.78612784 0.21387216 1.0
Pa Pa3 1 0.79290891 0.20709109 0.21387216 1.0
Pa Pa4 1 0.21387216 0.20709109 0.79290891 1.0
Pa Pa5 1 0.78322192 0.21677808 0.78322192 1.0
Ge Ge6 1 0.49712983 0.00287017 0.49712983 1.0
Ge Ge7 1 0.49518551 0.50481449 0.00959758 1.0
Ge Ge8 1 0.49870858 0.50129142 0.49870858 1.0
Ge Ge9 1 0.00959758 0.99040242 0.49518551 1.0
Ge Ge10 1 0.99712983 0.50287017 0.99712983 1.0
Ge Ge11 1 0.00959758 0.50481449 0.49518551 1.0
Ge Ge12 1 0.49518551 0.99040242 0.00959758 1.0
Rh Rh13 1 0.61674424 0.62029970 0.14265836 1.0
Rh Rh14 1 0.16001354 0.51629327 0.16001354 1.0
Rh Rh15 1 0.85648407 0.38157451 0.38036591 1.0
Rh Rh16 1 0.48370673 0.83998646 0.83631934 1.0
Rh Rh17 1 0.51729483 0.16223636 0.15823346 1.0
Rh Rh18 1 0.83631934 0.83998646 0.48370673 1.0
Rh Rh19 1 0.15823346 0.16223636 0.51729483 1.0
Rh Rh20 1 0.14265836 0.62029970 0.61674424 1.0
Rh Rh21 1 0.16001354 0.16368066 0.16001354 1.0
Rh Rh22 1 0.38036591 0.38157451 0.85648407 1.0
Rh Rh23 1 0.61842549 0.61963409 0.61842549 1.0
Rh Rh24 1 0.37970030 0.85734164 0.37970030 1.0
Rh Rh25 1 0.37970030 0.38325576 0.37970030 1.0
Rh Rh26 1 0.83776364 0.84176654 0.83776364 1.0
Rh Rh27 1 0.61842549 0.14351593 0.61842549 1.0
Rh Rh28 1 0.83776364 0.48270517 0.83776364 1.0
