Pa5P12Ru19
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3293542 · Space group: P-62m (#189)
Basic Information
Formula
Pa5P12Ru19
MP-ID
mp-3293542
Elements
3
Sites
36
Density
10.7162
g/cm³
Volume
534.16
ų
Cell a
12.5400
Å
Cell b
12.5400
Å
Cell c
3.9224
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 |
|---|---|---|---|
| 14.13 | 6.2700 | 1.2 | (2,-1,-1,0) |
| 16.32 | 5.4300 | 1.3 | (2,0,-2,0) |
| 21.65 | 4.1047 | 5.4 | (3,-1,-2,0) |
| 24.12 | 3.6891 | 7.2 | (1,0,-1,1) |
| 26.81 | 3.3253 | 9.2 | (2,-1,-1,1) |
| 28.47 | 3.1350 | 18.4 | (4,-2,-2,0) |
| 29.66 | 3.0120 | 3.1 | (4,-1,-3,0) |
| 31.55 | 2.8358 | 6.1 | (3,-1,-2,1) |
| 33.69 | 2.6602 | 8.8 | (3,0,-3,1) |
| 36.05 | 2.4914 | 5.9 | (5,-2,-3,0) |
| 36.70 | 2.4489 | 100.0 | (4,-2,-2,1) |
| 37.65 | 2.3889 | 25.2 | (4,-1,-3,1) |
| 37.97 | 2.3698 | 8.3 | (5,-4,-1,0) |
| 37.97 | 2.3698 | 8.3 | (5,-1,-4,0) |
| 40.40 | 2.2324 | 4.2 | (4,0,-4,1) |
| 41.58 | 2.1720 | 6.7 | (5,0,-5,0) |
| 43.29 | 2.0900 | 4.0 | (6,-3,-3,0) |
| 44.13 | 2.0523 | 1.7 | (6,-4,-2,0) |
| 44.13 | 2.0523 | 1.7 | (6,-2,-4,0) |
| 44.68 | 2.0284 | 2.5 | (5,-1,-4,1) |
| 46.29 | 1.9612 | 21.0 | (0,0,0,2) |
| 46.56 | 1.9505 | 6.8 | (6,-1,-5,0) |
| 47.87 | 1.9001 | 1.4 | (5,0,-5,1) |
| 49.41 | 1.8445 | 5.6 | (6,-3,-3,1) |
Energy Properties
Formation Energy/atom
-0.94766
eV/atom
Energy/atom
-28.04131
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-28.0413
eV/atom
Volume/atom
14.84
ų
c/a Ratio
0.3128
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0499
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000090
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
0.9707
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.606%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2408
smaller = more stable mixing
VEC
6.839
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
14.548
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
0.516
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-3293542
Reference Citation
The crystal structure and related material properties of Pa5P12Ru19 were obtained from the Materials Project database (MP-ID: mp-3293542, 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_Pa5P12Ru19
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.53999325
_cell_length_b 12.53999346
_cell_length_c 3.92236090
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000205
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pa5P12Ru19
_chemical_formula_sum 'Pa5 P12 Ru19'
_cell_volume 534.16175075
_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
Pa Pa0 1 0.18922724 0.18922724 0.50000000 1.0
Pa Pa1 1 0.81077276 1.00000000 0.50000000 1.0
Pa Pa2 1 1.00000000 0.81077276 0.50000000 1.0
Pa Pa3 1 0.33333300 0.66666700 0.00000000 1.0
Pa Pa4 1 0.66666700 0.33333300 0.00000000 1.0
P P5 1 0.81709387 0.81709387 0.00000000 1.0
P P6 1 0.18290613 0.00000000 0.00000000 1.0
P P7 1 0.00000000 0.18290613 0.00000000 1.0
P P8 1 0.17049358 0.47709946 0.50000000 1.0
P P9 1 0.52290054 0.69339412 0.50000000 1.0
P P10 1 0.30660588 0.82950642 0.50000000 1.0
P P11 1 0.69339412 0.52290054 0.50000000 1.0
P P12 1 0.82950642 0.30660588 0.50000000 1.0
P P13 1 0.47709946 0.17049358 0.50000000 1.0
P P14 1 0.37317069 0.37317069 0.00000000 1.0
P P15 1 0.62682931 1.00000000 0.00000000 1.0
P P16 1 1.00000000 0.62682931 0.00000000 1.0
Ru Ru17 1 0.55495881 0.55495881 0.00000000 1.0
Ru Ru18 1 0.44504119 0.00000000 0.00000000 1.0
Ru Ru19 1 0.00000000 0.44504119 0.00000000 1.0
Ru Ru20 1 0.71756181 0.71756181 0.50000000 1.0
Ru Ru21 1 0.28243819 0.00000000 0.50000000 1.0
Ru Ru22 1 0.00000000 0.28243819 0.50000000 1.0
Ru Ru23 1 0.18315210 0.37470135 0.00000000 1.0
Ru Ru24 1 0.62529865 0.80845075 0.00000000 1.0
Ru Ru25 1 0.19154925 0.81684790 0.00000000 1.0
Ru Ru26 1 0.80845075 0.62529865 0.00000000 1.0
Ru Ru27 1 0.81684790 0.19154925 0.00000000 1.0
Ru Ru28 1 0.37470135 0.18315210 0.00000000 1.0
Ru Ru29 1 0.36593902 0.49437249 0.50000000 1.0
Ru Ru30 1 0.50562751 0.87156652 0.50000000 1.0
Ru Ru31 1 0.12843348 0.63406098 0.50000000 1.0
Ru Ru32 1 0.87156652 0.50562751 0.50000000 1.0
Ru Ru33 1 0.63406098 0.12843348 0.50000000 1.0
Ru Ru34 1 0.49437249 0.36593902 0.50000000 1.0
Ru Ru35 1 0.00000000 0.00000000 0.00000000 1.0
