Nd6P13Rh20
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3293601 · Space group: P-3 (#147)
Basic Information
Formula
Nd6P13Rh20
MP-ID
mp-3293601
Elements
3
Sites
39
Density
9.0401
g/cm³
Volume
610.98
ų
Cell a
13.3824
Å
Cell b
13.3824
Å
Cell c
3.9394
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3
Point Group
-3
Crystal System
Trigonal
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 |
|---|---|---|---|
| 7.63 | 11.5895 | 1.0 | (1,0,-1,0) |
| 23.86 | 3.7298 | 1.8 | (1,0,-1,1) |
| 26.25 | 3.3947 | 1.9 | (2,-1,-1,1) |
| 27.38 | 3.2579 | 2.3 | (2,0,-2,1) |
| 27.75 | 3.2144 | 15.1 | (4,-1,-3,0) |
| 30.52 | 2.9291 | 5.5 | (3,-1,-2,1) |
| 33.71 | 2.6588 | 6.0 | (5,-2,-3,0) |
| 35.19 | 2.5501 | 7.0 | (4,-2,-2,1) |
| 35.50 | 2.5290 | 8.4 | (5,-1,-4,0) |
| 36.06 | 2.4905 | 100.0 | (4,-1,-3,1) |
| 38.57 | 2.3341 | 2.8 | (4,0,-4,1) |
| 38.57 | 2.3341 | 5.7 | (4,-4,0,1) |
| 38.85 | 2.3179 | 1.2 | (5,0,-5,0) |
| 40.95 | 2.2038 | 6.2 | (5,-2,-3,1) |
| 41.22 | 2.1902 | 7.2 | (6,-2,-4,0) |
| 42.48 | 2.1282 | 1.9 | (5,-1,-4,1) |
| 43.48 | 2.0815 | 6.6 | (6,-1,-5,0) |
| 46.08 | 1.9697 | 18.9 | (0,0,0,2) |
| 47.50 | 1.9143 | 4.9 | (6,-2,-4,1) |
| 47.73 | 1.9053 | 2.1 | (7,-3,-4,0) |
| 49.09 | 1.8558 | 22.1 | (7,-2,-5,0) |
| 49.53 | 1.8404 | 4.8 | (6,-1,-5,1) |
| 53.42 | 1.7152 | 1.3 | (7,-3,-4,1) |
| 54.65 | 1.6795 | 5.5 | (4,-1,-3,2) |
Energy Properties
Formation Energy/atom
-1.12203
eV/atom
Energy/atom
-21.02612
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.0261
eV/atom
Volume/atom
15.67
ų
c/a Ratio
0.2944
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.1629
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000270
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Rh · 0.513
Element Family
4d-TM
Solute Fraction
0.487
Interstitial Fraction
0.333
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9967
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.2862
J/mol·K
Ω Parameter
0.7206
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
18.180%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4006
smaller = more stable mixing
VEC
6.744
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-16.703
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9072
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.528
Family
Interstitial Alloy
Matrix Element
Rh · 0.513
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293601
Reference Citation
The crystal structure and related material properties of Nd6P13Rh20 were obtained from the Materials Project database (MP-ID: mp-3293601, 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_Nd6P13Rh20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.38241632
_cell_length_b 13.38241597
_cell_length_c 3.93938733
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999843
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd6P13Rh20
_chemical_formula_sum 'Nd6 P13 Rh20'
_cell_volume 610.98195506
_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 0.52985508 0.71742386 0.24813838 1.0
Nd Nd1 1 0.28257614 0.81243123 0.24813838 1.0
Nd Nd2 1 0.18756877 0.47014492 0.24813838 1.0
Nd Nd3 1 0.47014492 0.28257614 0.75186162 1.0
Nd Nd4 1 0.71742386 0.18756877 0.75186162 1.0
Nd Nd5 1 0.81243123 0.52985508 0.75186162 1.0
P P6 1 0.52176074 0.13529725 0.25104734 1.0
P P7 1 0.86470275 0.38646449 0.25104734 1.0
P P8 1 0.61353551 0.47823926 0.25104734 1.0
P P9 1 0.94867916 0.71983254 0.25540984 1.0
P P10 1 0.28016746 0.22884662 0.25540984 1.0
P P11 1 0.77115338 0.05132084 0.25540984 1.0
P P12 1 0.38646449 0.52176074 0.74895266 1.0
P P13 1 0.47823926 0.86470275 0.74895266 1.0
P P14 1 0.13529725 0.61353551 0.74895266 1.0
P P15 1 0.71983254 0.77115338 0.74459016 1.0
P P16 1 0.22884662 0.94867916 0.74459016 1.0
P P17 1 0.05132084 0.28016746 0.74459016 1.0
P P18 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh19 1 0.33333300 0.66666700 0.74995811 1.0
Rh Rh20 1 0.92338179 0.24855875 0.25500375 1.0
Rh Rh21 1 0.75144125 0.67482304 0.25500375 1.0
Rh Rh22 1 0.32517696 0.07661821 0.25500375 1.0
Rh Rh23 1 0.44005984 0.02482364 0.75179728 1.0
Rh Rh24 1 0.97517636 0.41523720 0.75179728 1.0
Rh Rh25 1 0.58476280 0.55994016 0.75179728 1.0
Rh Rh26 1 0.66666700 0.33333300 0.25004189 1.0
Rh Rh27 1 0.09276069 0.18441462 0.24745683 1.0
Rh Rh28 1 0.81558538 0.90834608 0.24745683 1.0
Rh Rh29 1 0.09165392 0.90723931 0.24745683 1.0
Rh Rh30 1 0.02482364 0.58476280 0.24820272 1.0
Rh Rh31 1 0.41523720 0.44005984 0.24820272 1.0
Rh Rh32 1 0.55994016 0.97517636 0.24820272 1.0
Rh Rh33 1 0.67482304 0.92338179 0.74499625 1.0
Rh Rh34 1 0.07661821 0.75144125 0.74499625 1.0
Rh Rh35 1 0.24855875 0.32517696 0.74499625 1.0
Rh Rh36 1 0.90723931 0.81558538 0.75254317 1.0
Rh Rh37 1 0.18441462 0.09165392 0.75254317 1.0
Rh Rh38 1 0.90834608 0.09276069 0.75254317 1.0
