Sc5P12Ru18Pt
High-Entropy Materials HEAMP-ID: mp-3295172 · Space group: P-62m (#189)
Basic Information
Formula
Sc5P12Ru18Pt
MP-ID
mp-3295172
Elements
4
Sites
36
Density
8.3980
g/cm³
Volume
516.24
ų
Cell a
12.3449
Å
Cell b
12.3446
Å
Cell c
3.9117
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 |
|---|---|---|---|
| 14.35 | 6.1724 | 10.6 | (2,-1,-1,0) |
| 14.35 | 6.1723 | 10.6 | (1,-2,1,0) |
| 14.35 | 6.1723 | 10.6 | (1,1,-2,0) |
| 16.58 | 5.3455 | 4.7 | (2,-2,0,0) |
| 16.58 | 5.3454 | 4.7 | (2,0,-2,0) |
| 16.58 | 5.3453 | 4.7 | (0,2,-2,0) |
| 22.00 | 4.0408 | 9.9 | (3,-2,-1,0) |
| 22.00 | 4.0408 | 9.9 | (3,-1,-2,0) |
| 22.00 | 4.0407 | 9.9 | (2,-3,1,0) |
| 22.00 | 4.0407 | 9.9 | (2,1,-3,0) |
| 22.00 | 4.0407 | 9.9 | (1,-3,2,0) |
| 22.00 | 4.0407 | 9.9 | (1,2,-3,0) |
| 22.73 | 3.9117 | 1.6 | (0,0,0,1) |
| 24.23 | 3.6735 | 6.5 | (1,-1,0,1) |
| 24.23 | 3.6735 | 6.5 | (1,0,-1,1) |
| 24.23 | 3.6735 | 6.5 | (0,1,-1,1) |
| 26.99 | 3.3041 | 1.2 | (2,-1,-1,1) |
| 26.99 | 3.3040 | 1.2 | (1,-2,1,1) |
| 26.99 | 3.3040 | 1.2 | (1,1,-2,1) |
| 28.93 | 3.0862 | 13.8 | (4,-2,-2,0) |
| 28.93 | 3.0861 | 13.8 | (2,-4,2,0) |
| 28.93 | 3.0861 | 13.8 | (2,2,-4,0) |
| 30.14 | 2.9651 | 1.4 | (4,-3,-1,0) |
| 30.14 | 2.9651 | 1.4 | (4,-1,-3,0) |
Energy Properties
Formation Energy/atom
-0.90723
eV/atom
Energy/atom
-19.63352
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.6335
eV/atom
Volume/atom
14.34
ų
c/a Ratio
0.3169
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0026
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 · 0.500
Element Family
4d-TM
Solute Fraction
0.500
Interstitial Fraction
0.333
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0865
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.0331
J/mol·K
Ω Parameter
0.9960
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.002%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2904
smaller = more stable mixing
VEC
6.361
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-15.581
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7837
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295172
Reference Citation
The crystal structure and related material properties of Sc5P12Ru18Pt were obtained from the Materials Project database (MP-ID: mp-3295172, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Sc5P12Ru18Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.34485969
_cell_length_b 12.34455938
_cell_length_c 3.91165505
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00117501
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc5P12Ru18Pt
_chemical_formula_sum 'Sc5 P12 Ru18 Pt1'
_cell_volume 516.23540910
_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
Sc Sc0 1 0.33333989 0.66668156 0.00000000 1.0
Sc Sc1 1 0.66668468 0.33334300 0.00000000 1.0
Sc Sc2 1 0.80796614 0.99999158 0.50000000 1.0
Sc Sc3 1 0.99998348 0.80796726 0.50000000 1.0
Sc Sc4 1 0.19201627 0.19200715 0.50000000 1.0
P P5 1 0.18445671 0.00000599 0.00000000 1.0
P P6 1 0.99999804 0.18443851 0.00000000 1.0
P P7 1 0.81554697 0.81554989 0.00000000 1.0
P P8 1 0.17213125 0.47817088 0.50000000 1.0
P P9 1 0.52182368 0.69395511 0.50000000 1.0
P P10 1 0.30603900 0.82785563 0.50000000 1.0
P P11 1 0.69396025 0.52182959 0.50000000 1.0
P P12 1 0.82787007 0.30605107 0.50000000 1.0
P P13 1 0.47818482 0.17214130 0.50000000 1.0
P P14 1 0.62733779 0.99999953 0.00000000 1.0
P P15 1 0.99999165 0.62733103 0.00000000 1.0
P P16 1 0.37267548 0.37268289 0.00000000 1.0
Ru Ru17 1 0.44384735 0.00001534 0.00000000 1.0
Ru Ru18 1 0.99997125 0.44382416 0.00000000 1.0
Ru Ru19 1 0.55617778 0.55616271 0.00000000 1.0
Ru Ru20 1 0.36641178 0.49392361 0.50000000 1.0
Ru Ru21 1 0.50607996 0.87246892 0.50000000 1.0
Ru Ru22 1 0.12750060 0.63358860 0.50000000 1.0
Ru Ru23 1 0.87246266 0.50607943 0.50000000 1.0
Ru Ru24 1 0.63362164 0.12754258 0.50000000 1.0
Ru Ru25 1 0.49394052 0.36642053 0.50000000 1.0
Ru Ru26 1 0.18587803 0.37564364 0.00000000 1.0
Ru Ru27 1 0.62436246 0.81021706 0.00000000 1.0
Ru Ru28 1 0.18974434 0.81411470 0.00000000 1.0
Ru Ru29 1 0.81023135 0.62436236 0.00000000 1.0
Ru Ru30 1 0.81412912 0.18975716 0.00000000 1.0
Ru Ru31 1 0.37564204 0.18590461 0.00000000 1.0
Ru Ru32 1 0.27859928 0.00000803 0.50000000 1.0
Ru Ru33 1 0.00000522 0.27860412 0.50000000 1.0
Ru Ru34 1 0.72137953 0.72137159 0.50000000 1.0
Pt Pt35 1 0.00000891 0.99998887 0.00000000 1.0
