Pr3Th2P12Ru19
High-Entropy Materials HEAMP-ID: mp-3295334 · Space group: P-62m (#189)
Basic Information
Formula
Pr3Th2P12Ru19
MP-ID
mp-3295334
Elements
4
Sites
36
Density
9.5757
g/cm³
Volume
551.24
ų
Cell a
12.5805
Å
Cell b
12.5805
Å
Cell c
4.0218
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 |
|---|---|---|---|
| 8.12 | 10.8950 | 4.6 | (1,0,-1,0) |
| 14.08 | 6.2903 | 1.4 | (2,-1,-1,0) |
| 23.58 | 3.7729 | 1.2 | (1,0,-1,1) |
| 23.58 | 3.7729 | 2.4 | (1,-1,0,1) |
| 26.30 | 3.3884 | 8.6 | (2,-1,-1,1) |
| 27.57 | 3.2355 | 1.2 | (2,0,-2,1) |
| 28.38 | 3.1451 | 17.4 | (4,-2,-2,0) |
| 29.56 | 3.0217 | 2.2 | (4,-1,-3,0) |
| 31.08 | 2.8772 | 3.2 | (3,-1,-2,1) |
| 33.24 | 2.6954 | 8.1 | (3,0,-3,1) |
| 35.93 | 2.4995 | 6.3 | (5,-2,-3,0) |
| 36.26 | 2.4775 | 100.0 | (4,-2,-2,1) |
| 37.22 | 2.4158 | 26.4 | (4,-1,-3,1) |
| 37.84 | 2.3775 | 15.0 | (5,-1,-4,0) |
| 39.98 | 2.2552 | 2.3 | (4,0,-4,1) |
| 41.44 | 2.1790 | 4.7 | (5,0,-5,0) |
| 43.14 | 2.0968 | 3.7 | (6,-3,-3,0) |
| 43.98 | 2.0590 | 4.5 | (6,-2,-4,0) |
| 44.26 | 2.0466 | 3.4 | (5,-1,-4,1) |
| 45.09 | 2.0109 | 23.2 | (0,0,0,2) |
| 46.40 | 1.9568 | 8.3 | (6,-1,-5,0) |
| 47.45 | 1.9159 | 5.6 | (5,0,-5,1) |
| 48.99 | 1.8592 | 4.7 | (6,-3,-3,1) |
| 50.24 | 1.8158 | 14.1 | (6,0,-6,0) |
Energy Properties
Formation Energy/atom
-0.91050
eV/atom
Energy/atom
-23.86199
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-23.8620
eV/atom
Volume/atom
15.31
ų
c/a Ratio
0.3197
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0082
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
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
1.0711
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.9055
J/mol·K
Ω Parameter
1.0405
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.251%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3466
smaller = more stable mixing
VEC
6.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
14.548
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7727
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295334
Reference Citation
The crystal structure and related material properties of Pr3Th2P12Ru19 were obtained from the Materials Project database (MP-ID: mp-3295334, 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_Pr3Th2P12Ru19
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.58050538
_cell_length_b 12.58050514
_cell_length_c 4.02176030
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3Th2P12Ru19
_chemical_formula_sum 'Pr3 Th2 P12 Ru19'
_cell_volume 551.24286278
_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
Pr Pr0 1 0.81509989 0.00000000 0.50000000 1.0
Pr Pr1 1 0.00000000 0.81509989 0.50000000 1.0
Pr Pr2 1 0.18490011 0.18490011 0.50000000 1.0
Th Th3 1 0.33333300 0.66666700 0.00000000 1.0
Th Th4 1 0.66666700 0.33333300 0.00000000 1.0
P P5 1 0.18807239 0.00000000 0.00000000 1.0
P P6 1 0.00000000 0.18807239 0.00000000 1.0
P P7 1 0.81192761 0.81192761 0.00000000 1.0
P P8 1 0.52595650 0.69679377 0.50000000 1.0
P P9 1 0.30320623 0.82916173 0.50000000 1.0
P P10 1 0.17083827 0.47404350 0.50000000 1.0
P P11 1 0.47404350 0.17083827 0.50000000 1.0
P P12 1 0.69679377 0.52595650 0.50000000 1.0
P P13 1 0.82916173 0.30320623 0.50000000 1.0
P P14 1 0.62522971 0.00000000 0.00000000 1.0
P P15 1 1.00000000 0.62522971 0.00000000 1.0
P P16 1 0.37477029 0.37477029 0.00000000 1.0
Ru Ru17 1 0.44597980 0.00000000 0.00000000 1.0
Ru Ru18 1 0.00000000 0.44597980 0.00000000 1.0
Ru Ru19 1 0.55402020 0.55402020 0.00000000 1.0
Ru Ru20 1 0.28484209 0.00000000 0.50000000 1.0
Ru Ru21 1 0.00000000 0.28484209 0.50000000 1.0
Ru Ru22 1 0.71515791 0.71515791 0.50000000 1.0
Ru Ru23 1 0.62063520 0.80540546 0.00000000 1.0
Ru Ru24 1 0.19459454 0.81522974 0.00000000 1.0
Ru Ru25 1 0.18477026 0.37936480 0.00000000 1.0
Ru Ru26 1 0.37936480 0.18477026 0.00000000 1.0
Ru Ru27 1 0.80540546 0.62063520 0.00000000 1.0
Ru Ru28 1 0.81522974 0.19459454 0.00000000 1.0
Ru Ru29 1 0.50555157 0.87393678 0.50000000 1.0
Ru Ru30 1 0.12606322 0.63161379 0.50000000 1.0
Ru Ru31 1 0.36838621 0.49444843 0.50000000 1.0
Ru Ru32 1 0.49444843 0.36838621 0.50000000 1.0
Ru Ru33 1 0.87393678 0.50555157 0.50000000 1.0
Ru Ru34 1 0.63161379 0.12606322 0.50000000 1.0
Ru Ru35 1 0.00000000 0.00000000 0.00000000 1.0
