Ho2Sc3P12Ru19
High-Entropy Materials HEAMP-ID: mp-3293288 · Space group: P-62m (#189)
Basic Information
Formula
Ho2Sc3P12Ru19
MP-ID
mp-3293288
Elements
4
Sites
36
Density
8.7964
g/cm³
Volume
520.40
ų
Cell a
12.3610
Å
Cell b
12.3610
Å
Cell c
3.9328
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 |
|---|---|---|---|
| 8.26 | 10.7049 | 20.3 | (1,0,-1,0) |
| 14.33 | 6.1805 | 3.1 | (2,-1,-1,0) |
| 21.97 | 4.0461 | 6.8 | (3,-1,-2,0) |
| 22.61 | 3.9328 | 1.8 | (0,0,0,1) |
| 26.87 | 3.3180 | 4.3 | (2,-1,-1,1) |
| 28.16 | 3.1693 | 1.1 | (2,0,-2,1) |
| 28.89 | 3.0902 | 16.6 | (4,-2,-2,0) |
| 31.73 | 2.8201 | 9.5 | (3,-1,-2,1) |
| 33.92 | 2.6427 | 4.9 | (3,0,-3,1) |
| 36.59 | 2.4559 | 3.7 | (5,-2,-3,0) |
| 37.00 | 2.4299 | 100.0 | (4,-2,-2,1) |
| 37.97 | 2.3696 | 27.1 | (4,-1,-3,1) |
| 38.54 | 2.3360 | 10.8 | (5,-1,-4,0) |
| 40.78 | 2.2125 | 2.0 | (4,0,-4,1) |
| 42.21 | 2.1410 | 2.0 | (5,-5,0,0) |
| 42.21 | 2.1410 | 1.0 | (5,0,-5,0) |
| 43.95 | 2.0602 | 2.5 | (6,-3,-3,0) |
| 44.80 | 2.0230 | 4.6 | (6,-4,-2,0) |
| 44.80 | 2.0230 | 2.3 | (6,-2,-4,0) |
| 45.14 | 2.0084 | 4.4 | (5,-1,-4,1) |
| 46.16 | 1.9664 | 24.5 | (0,0,0,2) |
| 47.28 | 1.9227 | 11.2 | (6,-1,-5,0) |
| 48.41 | 1.8804 | 16.2 | (5,0,-5,1) |
| 49.98 | 1.8249 | 2.0 | (3,3,-6,1) |
Energy Properties
Formation Energy/atom
-0.89337
eV/atom
Energy/atom
-20.08919
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.0892
eV/atom
Volume/atom
14.46
ų
c/a Ratio
0.3182
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0028
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
6.9092
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.102%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3081
smaller = more stable mixing
VEC
6.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.229
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-3293288
Reference Citation
The crystal structure and related material properties of Ho2Sc3P12Ru19 were obtained from the Materials Project database (MP-ID: mp-3293288, 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_Ho2Sc3P12Ru19
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.36096736
_cell_length_b 12.36096799
_cell_length_c 3.93281093
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000090
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2Sc3P12Ru19
_chemical_formula_sum 'Ho2 Sc3 P12 Ru19'
_cell_volume 520.40161755
_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
Ho Ho0 1 0.66666700 0.33333300 0.00000000 1.0
Ho Ho1 1 0.33333300 0.66666700 0.00000000 1.0
Sc Sc2 1 1.00000000 0.18189726 0.50000000 1.0
Sc Sc3 1 0.81810274 0.81810274 0.50000000 1.0
Sc Sc4 1 0.18189726 0.00000000 0.50000000 1.0
P P5 1 0.00000000 0.81863266 0.00000000 1.0
P P6 1 0.18136734 0.18136734 0.00000000 1.0
P P7 1 0.81863266 1.00000000 0.00000000 1.0
P P8 1 0.69363295 0.16952352 0.50000000 1.0
P P9 1 0.83047648 0.52410943 0.50000000 1.0
P P10 1 0.47589057 0.30636705 0.50000000 1.0
P P11 1 0.16952352 0.69363295 0.50000000 1.0
P P12 1 0.52410943 0.83047648 0.50000000 1.0
P P13 1 0.30636705 0.47589057 0.50000000 1.0
P P14 1 1.00000000 0.37288322 0.00000000 1.0
P P15 1 0.62711678 0.62711678 0.00000000 1.0
P P16 1 0.37288322 0.00000000 0.00000000 1.0
Ru Ru17 1 1.00000000 0.55618743 0.00000000 1.0
Ru Ru18 1 0.44381257 0.44381257 0.00000000 1.0
Ru Ru19 1 0.55618743 0.00000000 0.00000000 1.0
Ru Ru20 1 0.00000000 0.72179613 0.50000000 1.0
Ru Ru21 1 0.27820387 0.27820387 0.50000000 1.0
Ru Ru22 1 0.72179613 1.00000000 0.50000000 1.0
Ru Ru23 1 0.81237005 0.18499945 0.00000000 1.0
Ru Ru24 1 0.81500055 0.62737059 0.00000000 1.0
Ru Ru25 1 0.37262941 0.18762995 0.00000000 1.0
Ru Ru26 1 0.18499945 0.81237005 0.00000000 1.0
Ru Ru27 1 0.62737059 0.81500055 0.00000000 1.0
Ru Ru28 1 0.18762995 0.37262941 0.00000000 1.0
Ru Ru29 1 0.87359435 0.36533469 0.50000000 1.0
Ru Ru30 1 0.63466531 0.50825966 0.50000000 1.0
Ru Ru31 1 0.49174034 0.12640565 0.50000000 1.0
Ru Ru32 1 0.36533469 0.87359435 0.50000000 1.0
Ru Ru33 1 0.50825966 0.63466531 0.50000000 1.0
Ru Ru34 1 0.12640565 0.49174034 0.50000000 1.0
Ru Ru35 1 0.00000000 0.00000000 0.00000000 1.0
