ZrSc4P12Ru19
High-Entropy Materials HEAMP-ID: mp-3294383 · Space group: P-6 (#174)
Basic Information
Formula
ZrSc4P12Ru19
MP-ID
mp-3294383
Elements
4
Sites
36
Density
8.2696
g/cm³
Volume
514.67
ų
Cell a
12.3246
Å
Cell b
12.3246
Å
Cell c
3.9125
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6
Point Group
-6
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 |
|---|---|---|---|
| 8.28 | 10.6734 | 10.3 | (1,0,-1,0) |
| 14.37 | 6.1623 | 13.3 | (2,-1,-1,0) |
| 16.61 | 5.3367 | 1.2 | (2,0,-2,0) |
| 22.03 | 4.0342 | 12.4 | (3,-1,-2,0) |
| 24.23 | 3.6735 | 1.9 | (1,0,-1,1) |
| 28.98 | 3.0811 | 13.3 | (4,-2,-2,0) |
| 31.86 | 2.8086 | 16.7 | (3,-1,-2,1) |
| 34.06 | 2.6322 | 1.1 | (3,0,-3,1) |
| 36.70 | 2.4486 | 2.8 | (5,-2,-3,0) |
| 37.14 | 2.4206 | 100.0 | (4,-2,-2,1) |
| 38.12 | 2.3607 | 28.3 | (4,-1,-3,1) |
| 38.66 | 2.3291 | 2.0 | (5,-1,-4,0) |
| 38.66 | 2.3291 | 4.0 | (5,-4,-1,0) |
| 40.94 | 2.2045 | 1.0 | (4,0,-4,1) |
| 42.34 | 2.1347 | 5.8 | (5,0,-5,0) |
| 44.09 | 2.0541 | 2.6 | (6,-3,-3,0) |
| 44.94 | 2.0171 | 6.2 | (6,-2,-4,0) |
| 45.31 | 2.0013 | 8.5 | (5,-1,-4,1) |
| 46.42 | 1.9562 | 26.4 | (0,0,0,2) |
| 47.43 | 1.9170 | 13.9 | (6,-1,-5,0) |
| 48.59 | 1.8739 | 8.1 | (5,0,-5,1) |
| 48.59 | 1.8739 | 16.3 | (5,-5,0,1) |
| 48.85 | 1.8645 | 1.2 | (2,-1,-1,2) |
| 50.16 | 1.8187 | 1.2 | (6,-3,-3,1) |
Energy Properties
Formation Energy/atom
-0.87091
eV/atom
Energy/atom
-19.18854
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.1885
eV/atom
Volume/atom
14.30
ų
c/a Ratio
0.3175
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0027
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
1.0472
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7062
J/mol·K
Ω Parameter
1.1400
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.900%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2913
smaller = more stable mixing
VEC
6.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-13.307
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7554
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294383
Reference Citation
The crystal structure and related material properties of ZrSc4P12Ru19 were obtained from the Materials Project database (MP-ID: mp-3294383, 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_ZrSc4P12Ru19
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.32457362
_cell_length_b 12.32457319
_cell_length_c 3.91247616
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999854
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrSc4P12Ru19
_chemical_formula_sum 'Zr1 Sc4 P12 Ru19'
_cell_volume 514.66677688
_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
Zr Zr0 1 0.33333300 0.66666700 0.00000000 1.0
Sc Sc1 1 0.81630250 0.99963467 0.50000000 1.0
Sc Sc2 1 0.00036533 0.81666783 0.50000000 1.0
Sc Sc3 1 0.18333217 0.18369750 0.50000000 1.0
Sc Sc4 1 0.66666700 0.33333300 0.00000000 1.0
P P5 1 0.18200629 0.00029674 0.00000000 1.0
P P6 1 0.99970326 0.18170955 0.00000000 1.0
P P7 1 0.81829045 0.81799371 0.00000000 1.0
P P8 1 0.52315472 0.69489029 0.50000000 1.0
P P9 1 0.30510971 0.82826443 0.50000000 1.0
P P10 1 0.17173557 0.47684528 0.50000000 1.0
P P11 1 0.47831923 0.17270226 0.50000000 1.0
P P12 1 0.69438304 0.52168077 0.50000000 1.0
P P13 1 0.82729774 0.30561696 0.50000000 1.0
P P14 1 0.62906750 0.00112621 0.00000000 1.0
P P15 1 0.99887379 0.62794230 0.00000000 1.0
P P16 1 0.37205770 0.37093250 0.00000000 1.0
Ru Ru17 1 0.44353279 0.99737045 0.00000000 1.0
Ru Ru18 1 0.00262955 0.44616234 0.00000000 1.0
Ru Ru19 1 0.55383766 0.55646721 0.00000000 1.0
Ru Ru20 1 0.27924524 0.00022066 0.50000000 1.0
Ru Ru21 1 0.99977934 0.27902558 0.50000000 1.0
Ru Ru22 1 0.72097442 0.72075476 0.50000000 1.0
Ru Ru23 1 0.62524908 0.81142014 0.00000000 1.0
Ru Ru24 1 0.18857986 0.81382894 0.00000000 1.0
Ru Ru25 1 0.18617106 0.37475092 0.00000000 1.0
Ru Ru26 1 0.37591553 0.18529088 0.00000000 1.0
Ru Ru27 1 0.80937635 0.62408447 0.00000000 1.0
Ru Ru28 1 0.81470912 0.19062365 0.00000000 1.0
Ru Ru29 1 0.50376845 0.87021101 0.50000000 1.0
Ru Ru30 1 0.12978899 0.63355743 0.50000000 1.0
Ru Ru31 1 0.36644257 0.49623155 0.50000000 1.0
Ru Ru32 1 0.49349973 0.36699655 0.50000000 1.0
Ru Ru33 1 0.87349683 0.50650027 0.50000000 1.0
Ru Ru34 1 0.63300345 0.12650317 0.50000000 1.0
Ru Ru35 1 0.00000000 0.00000000 0.00000000 1.0
