Nd3Dy2P12Ru19
High-Entropy Materials HEAMP-ID: mp-3296875 · Space group: P-62m (#189)
Basic Information
Formula
Nd3Dy2P12Ru19
MP-ID
mp-3296875
Elements
4
Sites
36
Density
9.3648
g/cm³
Volume
540.77
ų
Cell a
12.5044
Å
Cell b
12.5044
Å
Cell c
3.9936
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 |
|---|---|---|---|
| 8.16 | 10.8291 | 1.1 | (1,0,-1,0) |
| 23.75 | 3.7469 | 2.3 | (1,0,-1,1) |
| 26.48 | 3.3656 | 5.2 | (2,-1,-1,1) |
| 28.55 | 3.1261 | 16.6 | (4,-2,-2,0) |
| 29.75 | 3.0035 | 1.8 | (4,-1,-3,0) |
| 31.29 | 2.8584 | 6.3 | (3,-1,-2,1) |
| 33.46 | 2.6779 | 5.1 | (3,0,-3,1) |
| 36.16 | 2.4844 | 5.6 | (5,-2,-3,0) |
| 36.50 | 2.4616 | 100.0 | (4,-2,-2,1) |
| 37.47 | 2.4004 | 26.5 | (4,-1,-3,1) |
| 38.08 | 2.3631 | 11.6 | (5,-1,-4,0) |
| 40.24 | 2.2409 | 1.5 | (4,0,-4,1) |
| 41.70 | 2.1658 | 6.3 | (5,0,-5,0) |
| 43.42 | 2.0841 | 2.5 | (6,-3,-3,0) |
| 43.42 | 2.0841 | 1.2 | (3,3,-6,0) |
| 44.26 | 2.0465 | 3.9 | (6,-2,-4,0) |
| 44.55 | 2.0337 | 3.8 | (5,-1,-4,1) |
| 45.42 | 1.9968 | 23.9 | (0,0,0,2) |
| 46.70 | 1.9450 | 9.1 | (6,-1,-5,0) |
| 47.77 | 1.9039 | 7.6 | (5,0,-5,1) |
| 49.32 | 1.8476 | 1.2 | (3,-6,3,1) |
| 49.32 | 1.8476 | 2.4 | (6,-3,-3,1) |
| 50.57 | 1.8049 | 4.5 | (6,-6,0,0) |
| 50.57 | 1.8049 | 9.0 | (6,0,-6,0) |
Energy Properties
Formation Energy/atom
-0.91242
eV/atom
Energy/atom
-21.55988
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.5599
eV/atom
Volume/atom
15.02
ų
c/a Ratio
0.3194
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0029
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
56.0058
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.872%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3545
smaller = more stable mixing
VEC
6.694
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.268
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-3296875
Reference Citation
The crystal structure and related material properties of Nd3Dy2P12Ru19 were obtained from the Materials Project database (MP-ID: mp-3296875, 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_Nd3Dy2P12Ru19
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.50436481
_cell_length_b 12.50436494
_cell_length_c 3.99356217
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000223
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3Dy2P12Ru19
_chemical_formula_sum 'Nd3 Dy2 P12 Ru19'
_cell_volume 540.77218790
_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
Nd Nd0 1 0.81597173 0.00000000 0.50000000 1.0
Nd Nd1 1 0.18402827 0.18402827 0.50000000 1.0
Nd Nd2 1 0.00000000 0.81597173 0.50000000 1.0
Dy Dy3 1 0.66666700 0.33333300 0.00000000 1.0
Dy Dy4 1 0.33333300 0.66666700 0.00000000 1.0
P P5 1 0.62564662 1.00000000 0.00000000 1.0
P P6 1 0.37435338 0.37435338 0.00000000 1.0
P P7 1 1.00000000 0.62564662 0.00000000 1.0
P P8 1 0.69599547 0.52199787 0.50000000 1.0
P P9 1 0.82600340 0.30400453 0.50000000 1.0
P P10 1 0.30400453 0.82600340 0.50000000 1.0
P P11 1 0.52199787 0.69599547 0.50000000 1.0
P P12 1 0.18865854 0.00000000 0.00000000 1.0
P P13 1 0.81134146 0.81134146 0.00000000 1.0
P P14 1 0.00000000 0.18865854 0.00000000 1.0
P P15 1 0.47800213 0.17399660 0.50000000 1.0
P P16 1 0.17399660 0.47800213 0.50000000 1.0
Ru Ru17 1 0.61893658 0.80458512 0.00000000 1.0
Ru Ru18 1 0.18564754 0.38106342 0.00000000 1.0
Ru Ru19 1 0.38106342 0.18564754 0.00000000 1.0
Ru Ru20 1 0.19541488 0.81435246 0.00000000 1.0
Ru Ru21 1 0.80458512 0.61893658 0.00000000 1.0
Ru Ru22 1 0.87408568 0.50567459 0.50000000 1.0
Ru Ru23 1 0.49432541 0.36841209 0.50000000 1.0
Ru Ru24 1 0.63158791 0.12591432 0.50000000 1.0
Ru Ru25 1 0.12591432 0.63158791 0.50000000 1.0
Ru Ru26 1 0.36841209 0.49432541 0.50000000 1.0
Ru Ru27 1 0.50567459 0.87408568 0.50000000 1.0
Ru Ru28 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru29 1 0.71350263 0.71350263 0.50000000 1.0
Ru Ru30 1 0.00000000 0.28649737 0.50000000 1.0
Ru Ru31 1 0.44619398 0.00000000 0.00000000 1.0
Ru Ru32 1 0.55380602 0.55380602 0.00000000 1.0
Ru Ru33 1 0.00000000 0.44619398 0.00000000 1.0
Ru Ru34 1 0.81435246 0.19541488 0.00000000 1.0
Ru Ru35 1 0.28649737 0.00000000 0.50000000 1.0
