Hf5P12Ru19
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3294267 · Space group: P-62m (#189)
Basic Information
Formula
Hf5P12Ru19
MP-ID
mp-3294267
Elements
3
Sites
36
Density
10.3891
g/cm³
Volume
508.99
ų
Cell a
12.3136
Å
Cell b
12.3136
Å
Cell c
3.8762
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 16.63 | 5.3319 | 1.0 | (2,0,-2,0) |
| 22.05 | 4.0306 | 1.5 | (3,-1,-2,0) |
| 24.43 | 3.6430 | 3.3 | (1,0,-1,1) |
| 27.19 | 3.2803 | 6.2 | (2,-1,-1,1) |
| 29.01 | 3.0784 | 16.7 | (4,-2,-2,0) |
| 30.22 | 2.9576 | 1.1 | (4,-1,-3,0) |
| 32.04 | 2.7939 | 6.1 | (3,-1,-2,1) |
| 34.23 | 2.6198 | 6.7 | (3,0,-3,1) |
| 36.74 | 2.4465 | 4.8 | (5,-2,-3,0) |
| 37.30 | 2.4107 | 100.0 | (4,-2,-2,1) |
| 38.28 | 2.3513 | 25.9 | (4,-1,-3,1) |
| 38.69 | 2.3271 | 13.6 | (5,-1,-4,0) |
| 41.09 | 2.1966 | 4.0 | (4,0,-4,1) |
| 42.38 | 2.1328 | 2.2 | (0,5,-5,0) |
| 42.38 | 2.1328 | 4.4 | (5,0,-5,0) |
| 44.13 | 2.0523 | 3.6 | (6,-3,-3,0) |
| 44.98 | 2.0153 | 3.9 | (6,-2,-4,0) |
| 45.46 | 1.9951 | 2.7 | (4,1,-5,1) |
| 45.46 | 1.9951 | 1.3 | (5,-1,-4,1) |
| 46.88 | 1.9381 | 22.2 | (0,0,0,2) |
| 47.47 | 1.9153 | 5.3 | (5,1,-6,0) |
| 47.47 | 1.9153 | 2.6 | (6,-1,-5,0) |
| 48.73 | 1.8686 | 1.2 | (0,5,-5,1) |
| 48.73 | 1.8686 | 2.4 | (5,0,-5,1) |
Energy Properties
Formation Energy/atom
-0.82217
eV/atom
Energy/atom
-23.51240
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-23.5124
eV/atom
Volume/atom
14.14
ų
c/a Ratio
0.3148
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0012
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
Ru · 0.528
Element Family
4d-TM
Solute Fraction
0.472
Interstitial Fraction
0.333
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9777
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.1284
J/mol·K
Ω Parameter
1.6444
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.413%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3099
smaller = more stable mixing
VEC
6.444
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-9.045
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8899
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.539
Family
Interstitial Alloy
Matrix Element
Ru · 0.528
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294267
Reference Citation
The crystal structure and related material properties of Hf5P12Ru19 were obtained from the Materials Project database (MP-ID: mp-3294267, 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_Hf5P12Ru19
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.31359016
_cell_length_b 12.31359068
_cell_length_c 3.87622640
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999861
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf5P12Ru19
_chemical_formula_sum 'Hf5 P12 Ru19'
_cell_volume 508.98991816
_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 0.19006856 0.19006856 0.50000000 1.0
Hf Hf1 1 0.80993144 0.00000000 0.50000000 1.0
Hf Hf2 1 0.00000000 0.80993144 0.50000000 1.0
Hf Hf3 1 0.33333300 0.66666700 0.00000000 1.0
Hf Hf4 1 0.66666700 0.33333300 0.00000000 1.0
P P5 1 0.82017280 0.82017280 0.00000000 1.0
P P6 1 0.17982720 0.00000000 0.00000000 1.0
P P7 1 1.00000000 0.17982720 0.00000000 1.0
P P8 1 0.17285971 0.47967626 0.50000000 1.0
P P9 1 0.52032374 0.69318346 0.50000000 1.0
P P10 1 0.30681654 0.82714029 0.50000000 1.0
P P11 1 0.69318346 0.52032374 0.50000000 1.0
P P12 1 0.82714029 0.30681654 0.50000000 1.0
P P13 1 0.47967626 0.17285971 0.50000000 1.0
P P14 1 0.36957141 0.36957141 0.00000000 1.0
P P15 1 0.63042859 0.00000000 0.00000000 1.0
P P16 1 0.00000000 0.63042859 0.00000000 1.0
Ru Ru17 1 0.55521689 0.55521689 0.00000000 1.0
Ru Ru18 1 0.44478311 0.00000000 0.00000000 1.0
Ru Ru19 1 1.00000000 0.44478311 0.00000000 1.0
Ru Ru20 1 0.72144823 0.72144823 0.50000000 1.0
Ru Ru21 1 0.27855177 0.00000000 0.50000000 1.0
Ru Ru22 1 1.00000000 0.27855177 0.50000000 1.0
Ru Ru23 1 0.18439479 0.37296689 0.00000000 1.0
Ru Ru24 1 0.62703311 0.81142790 0.00000000 1.0
Ru Ru25 1 0.18857210 0.81560521 0.00000000 1.0
Ru Ru26 1 0.81142790 0.62703311 0.00000000 1.0
Ru Ru27 1 0.81560521 0.18857210 0.00000000 1.0
Ru Ru28 1 0.37296689 0.18439479 0.00000000 1.0
Ru Ru29 1 0.36545920 0.49475782 0.50000000 1.0
Ru Ru30 1 0.50524218 0.87070237 0.50000000 1.0
Ru Ru31 1 0.12929763 0.63454080 0.50000000 1.0
Ru Ru32 1 0.87070237 0.50524218 0.50000000 1.0
Ru Ru33 1 0.63454080 0.12929763 0.50000000 1.0
Ru Ru34 1 0.49475782 0.36545920 0.50000000 1.0
Ru Ru35 1 0.00000000 0.00000000 0.00000000 1.0
