Nd20Ir3RuPt8
High-Entropy Materials HEAMP-ID: mp-3294872 · Space group: P4 (#75)
Basic Information
Formula
Nd20Ir3RuPt8
MP-ID
mp-3294872
Elements
4
Sites
32
Density
10.0696
g/cm³
Volume
844.85
ų
Cell a
11.3657
Å
Cell b
11.3657
Å
Cell c
6.5402
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4
Point Group
4
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
Yes
Packing Fraction
-
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 |
|---|---|---|---|
| 7.78 | 11.3657 | 1.3 | (1,0,0) |
| 11.01 | 8.0368 | 2.8 | (1,1,0) |
| 15.59 | 5.6829 | 3.4 | (2,0,0) |
| 22.12 | 4.0184 | 8.5 | (2,2,0) |
| 22.15 | 4.0134 | 48.7 | (2,1,1) |
| 27.27 | 3.2701 | 5.5 | (0,0,2) |
| 28.33 | 3.1499 | 59.9 | (3,1,1) |
| 28.40 | 3.1426 | 11.0 | (1,0,2) |
| 31.51 | 2.8397 | 65.6 | (3,2,1) |
| 31.57 | 2.8343 | 29.0 | (2,0,2) |
| 32.56 | 2.7501 | 66.2 | (2,1,2) |
| 33.45 | 2.6789 | 11.4 | (3,3,0) |
| 35.32 | 2.5415 | 89.4 | (4,2,0) |
| 35.33 | 2.5402 | 100.0 | (4,1,1) |
| 35.39 | 2.5364 | 3.5 | (2,2,2) |
| 36.29 | 2.4755 | 38.6 | (3,0,2) |
| 37.17 | 2.4188 | 46.3 | (3,1,2) |
| 37.98 | 2.3689 | 25.6 | (4,2,1) |
| 39.72 | 2.2695 | 19.1 | (3,2,2) |
| 40.47 | 2.2290 | 4.4 | (5,1,0) |
| 42.08 | 2.1472 | 6.3 | (5,0,1) |
| 42.13 | 2.1448 | 30.4 | (4,0,2) |
| 42.91 | 2.1076 | 3.9 | (4,1,2) |
| 43.68 | 2.0723 | 7.5 | (3,3,2) |
Energy Properties
Formation Energy/atom
-0.89053
eV/atom
Energy/atom
-37.85192
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-37.8519
eV/atom
Volume/atom
26.40
ų
c/a Ratio
0.5754
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0628
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000070
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nd · 0.625
Element Family
Lanthanide
Solute Fraction
0.375
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9705
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.0691
J/mol·K
Ω Parameter
0.2503
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.662%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5395
smaller = more stable mixing
VEC
5.469
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-53.496
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7001
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294872
Reference Citation
The crystal structure and related material properties of Nd20Ir3RuPt8 were obtained from the Materials Project database (MP-ID: mp-3294872, 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_Nd20Ir3RuPt8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.36570586
_cell_length_b 11.36570586
_cell_length_c 6.54014994
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd20Ir3RuPt8
_chemical_formula_sum 'Nd20 Ir3 Ru1 Pt8'
_cell_volume 844.85179314
_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 0.08856968 0.29655093 0.12607214 1.0
Nd Nd1 1 0.79655093 0.41143032 0.12607214 1.0
Nd Nd2 1 0.20344907 0.58856968 0.12607214 1.0
Nd Nd3 1 0.91143032 0.70344907 0.12607214 1.0
Nd Nd4 1 0.41008937 0.79560828 0.37491999 1.0
Nd Nd5 1 0.58991063 0.20439172 0.37491999 1.0
Nd Nd6 1 0.29560828 0.08991063 0.37491999 1.0
Nd Nd7 1 0.70439172 0.91008937 0.37491999 1.0
Nd Nd8 1 0.41016580 0.20467563 0.87474084 1.0
Nd Nd9 1 0.70467563 0.08983420 0.87474084 1.0
Nd Nd10 1 0.29532437 0.91016580 0.87474084 1.0
Nd Nd11 1 0.58983420 0.79532437 0.87474084 1.0
Nd Nd12 1 0.08836828 0.70325629 0.62372943 1.0
Nd Nd13 1 0.91163172 0.29674371 0.62372943 1.0
Nd Nd14 1 0.20325629 0.41163172 0.62372943 1.0
Nd Nd15 1 0.79674371 0.58836828 0.62372943 1.0
Nd Nd16 1 0.00000000 0.00000000 0.00127254 1.0
Nd Nd17 1 0.50000000 0.50000000 0.00127254 1.0
Nd Nd18 1 0.50000000 0.50000000 0.50098093 1.0
Nd Nd19 1 0.00000000 0.00000000 0.50098093 1.0
Ir Ir20 1 0.50000000 0.00000000 0.11322429 1.0
Ir Ir21 1 0.50000000 0.00000000 0.61357868 1.0
Ir Ir22 1 0.00000000 0.50000000 0.88351618 1.0
Ru Ru23 1 0.00000000 0.50000000 0.38380383 1.0
Pt Pt24 1 0.15377188 0.84672138 0.25035900 1.0
Pt Pt25 1 0.34672138 0.34622812 0.25035900 1.0
Pt Pt26 1 0.65327862 0.65377188 0.25035900 1.0
Pt Pt27 1 0.84622812 0.15327862 0.25035900 1.0
Pt Pt28 1 0.34670826 0.65332574 0.75052161 1.0
Pt Pt29 1 0.15332574 0.15329174 0.75052161 1.0
Pt Pt30 1 0.84667426 0.84670826 0.75052161 1.0
Pt Pt31 1 0.65329174 0.34667426 0.75052161 1.0
